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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:04:34 UTC

Update Date

2022-03-06 23:24:15 UTC

HMDB ID

HMDB0250919

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran

Description

1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Based on a literature review very few articles have been published on 1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,4,6,7,8,9,10,10,11,11-dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112110042D          

 27 31  0  0  0  0            999 V2000
   -0.3984   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -2.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -0.6110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -2.4316    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    0.2309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -0.2108    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -1.7204    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -2.9278    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -2.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -2.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -0.6298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -2.4543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    0.2649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -0.2056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -1.7232    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -2.9355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END

HMDB0250919
     RDKit          3D
1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,...
 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1037    2.7730    1.0965 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.0452    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    0.0804    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.2122    3.4244 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -1.1593    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -2.6152    1.8591 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -1.0881   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -0.0092   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.9232   -1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    0.1151   -1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -0.8605   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.2803    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -1.2376    2.1776 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    1.1802    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.9322    2.5428 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    1.8575   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    3.5540   -0.4701 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    0.8024   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    1.3447   -2.4063 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -0.1850   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770   -1.7003   -0.8763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580    0.5909    0.7361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    0.3828   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    1.1411   -1.3298 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -1.0184    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -2.2067   -1.1608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -0.9322    1.1932 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -2.0449   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -0.4173   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -0.3927   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -1.7871   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 23  2  1  0
 25  5  1  0
 11  7  1  0
 20 12  1  0
 18 10  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
M  END


  Mrv1652309112110042D          

 27 31  0  0  0  0            999 V2000
   -0.3984   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -2.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -0.6110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -2.4316    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    0.2309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -0.2108    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -1.7204    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -2.9278    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -2.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -2.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -0.6298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -2.4543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    0.2649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -0.2056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -1.7232    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -2.9355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250919

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C2(Cl)C3C(OC4C3C3(Cl)C(Cl)=C(Cl)C4(Cl)C3(Cl)Cl)C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H4Cl12O/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H

> <INCHI_KEY>
CDBKZZACXQLFMK-UHFFFAOYSA-N

> <FORMULA>
C14H4Cl12O

> <MOLECULAR_WEIGHT>
613.59

> <EXACT_MASS>
607.6524471

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
47.904736430465604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-oxapentacyclo[9.2.1.1^{4,7}.0^{2,10}.0^{3,8}]pentadeca-5,12-diene

> <ALOGPS_LOGP>
7.29

> <JCHEM_LOGP>
7.012267572999999

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203031217528844

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
116.16069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-oxapentacyclo[9.2.1.1^{4,7}.0^{2,10}.0^{3,8}]pentadeca-5,12-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250919
     RDKit          3D
1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,...
 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1037    2.7730    1.0965 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.0452    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    0.0804    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.2122    3.4244 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -1.1593    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -2.6152    1.8591 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -1.0881   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -0.0092   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.9232   -1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    0.1151   -1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -0.8605   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.2803    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -1.2376    2.1776 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    1.1802    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.9322    2.5428 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    1.8575   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    3.5540   -0.4701 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    0.8024   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    1.3447   -2.4063 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -0.1850   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770   -1.7003   -0.8763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580    0.5909    0.7361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    0.3828   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    1.1411   -1.3298 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -1.0184    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -2.2067   -1.1608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -0.9322    1.1932 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -2.0449   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -0.4173   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -0.3927   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -1.7871   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 23  2  1  0
 25  5  1  0
 11  7  1  0
 20 12  1  0
 18 10  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.744  -2.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.231  -2.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.707  -3.736   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.996  -4.068   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.027  -2.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.551  -1.459   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.044  -1.138   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.154  -2.722   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       0.960  -1.141   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       1.295  -4.539   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0       2.600   0.431   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       4.784  -0.394   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       5.618  -3.211   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       3.859  -5.465   0.000  0.00  0.00          Cl+0
HETATM   15  O   UNK     0       0.244  -4.653   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.220  -3.759   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.508  -4.068   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.539  -2.923   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.063  -1.459   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.557  -1.138   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.666  -2.722   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -0.429  -1.176   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0      -0.822  -4.581   0.000  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0      -2.054   0.495   0.000  0.00  0.00          Cl+0
HETATM   25 Cl   UNK     0      -4.284  -0.384   0.000  0.00  0.00          Cl+0
HETATM   26 Cl   UNK     0      -5.130  -3.217   0.000  0.00  0.00          Cl+0
HETATM   27 Cl   UNK     0      -3.343  -5.480   0.000  0.00  0.00          Cl+0
CONECT    1    2   16   20                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5    8   14                                             
CONECT    5    4    6   13                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8   11                                             
CONECT    8    7    4    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    6                                                            
CONECT   13    5                                                            
CONECT   14    4                                                            
CONECT   15    3   16                                                       
CONECT   16   15    1   17                                                  
CONECT   17   16   18   21   27                                             
CONECT   18   17   19   26                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19    1   21   24                                             
CONECT   21   20   17   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20                                                            
CONECT   25   19                                                            
CONECT   26   18                                                            
CONECT   27   17                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0250919
HETATM    1 CL1  UNL     1       2.104   2.773   1.097  1.00  0.00          CL  
HETATM    2  C1  UNL     1       2.054   1.045   0.854  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.711   0.080   1.699  1.00  0.00           C  
HETATM    4 CL2  UNL     1       1.601   0.212   3.424  1.00  0.00          CL  
HETATM    5  C3  UNL     1       1.470  -1.159   0.909  1.00  0.00           C  
HETATM    6 CL3  UNL     1       1.447  -2.615   1.859  1.00  0.00          CL  
HETATM    7  C4  UNL     1       0.580  -1.088  -0.234  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.186  -0.009  -1.150  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.156   0.923  -1.180  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.994   0.115  -1.449  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.809  -0.861  -0.254  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.670  -0.280   0.752  1.00  0.00           C  
HETATM   13 CL4  UNL     1      -1.991  -1.238   2.178  1.00  0.00          CL  
HETATM   14  C9  UNL     1      -1.628   1.180   1.005  1.00  0.00           C  
HETATM   15 CL5  UNL     1      -1.317   1.932   2.543  1.00  0.00          CL  
HETATM   16  C10 UNL     1      -1.888   1.858  -0.106  1.00  0.00           C  
HETATM   17 CL6  UNL     1      -1.845   3.554  -0.470  1.00  0.00          CL  
HETATM   18  C11 UNL     1      -2.271   0.802  -1.123  1.00  0.00           C  
HETATM   19 CL7  UNL     1      -3.251   1.345  -2.406  1.00  0.00          CL  
HETATM   20  C12 UNL     1      -2.954  -0.185  -0.151  1.00  0.00           C  
HETATM   21 CL8  UNL     1      -3.377  -1.700  -0.876  1.00  0.00          CL  
HETATM   22 CL9  UNL     1      -4.258   0.591   0.736  1.00  0.00          CL  
HETATM   23  C13 UNL     1       2.416   0.383  -0.423  1.00  0.00           C  
HETATM   24 CL10 UNL     1       3.662   1.141  -1.330  1.00  0.00          CL  
HETATM   25  C14 UNL     1       2.824  -1.018   0.121  1.00  0.00           C  
HETATM   26 CL11 UNL     1       2.934  -2.207  -1.161  1.00  0.00          CL  
HETATM   27 CL12 UNL     1       4.190  -0.932   1.193  1.00  0.00          CL  
HETATM   28  H1  UNL     1       0.811  -2.045  -0.841  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.395  -0.417  -2.167  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.935  -0.393  -2.403  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.353  -1.787  -0.646  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   23
CONECT    3    4    5
CONECT    5    6    7   25
CONECT    7    8   11   28
CONECT    8    9   23   29
CONECT    9   10
CONECT   10   11   18   30
CONECT   11   12   31
CONECT   12   13   14   20
CONECT   14   15   16   16
CONECT   16   17   18
CONECT   18   19   20
CONECT   20   21   22
CONECT   23   24   25
CONECT   25   26   27
END

HMDB0250919
     RDKit          3D
1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,...
 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1037    2.7730    1.0965 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.0452    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    0.0804    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.2122    3.4244 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -1.1593    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -2.6152    1.8591 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -1.0881   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -0.0092   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.9232   -1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    0.1151   -1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -0.8605   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.2803    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -1.2376    2.1776 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    1.1802    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.9322    2.5428 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    1.8575   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    3.5540   -0.4701 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    0.8024   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    1.3447   -2.4063 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -0.1850   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770   -1.7003   -0.8763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580    0.5909    0.7361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    0.3828   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    1.1411   -1.3298 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -1.0184    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -2.2067   -1.1608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -0.9322    1.1932 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -2.0449   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -0.4173   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -0.3927   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -1.7871   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 23  2  1  0
 25  5  1  0
 11  7  1  0
 20 12  1  0
 18 10  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₄Cl₁₂O

Average Molecular Weight

613.59

Monoisotopic Molecular Weight

607.6524471

IUPAC Name

1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-oxapentacyclo[9.2.1.1^{4,7}.0^{2,10}.0^{3,8}]pentadeca-5,12-diene

Traditional Name

1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-oxapentacyclo[9.2.1.1^{4,7}.0^{2,10}.0^{3,8}]pentadeca-5,12-diene

CAS Registry Number

Not Available

SMILES

ClC1=C(Cl)C2(Cl)C3C(OC4C3C3(Cl)C(Cl)=C(Cl)C4(Cl)C3(Cl)Cl)C1(Cl)C2(Cl)Cl

InChI Identifier

InChI=1S/C14H4Cl12O/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H

InChI Key

CDBKZZACXQLFMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Dialkyl ether
Ether
Vinyl chloride
Vinyl halide
Haloalkene
Chloroalkene
Oxacycle
Organooxygen compound
Organic oxygen compound
Alkyl halide
Alkyl chloride
Organohalogen compound
Organochloride
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0250919)

Source

Endogenous

Endogenous (HMDB: HMDB0250919)

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.29	ALOGPS
logP	7.01	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	116.16 m³·mol⁻¹	ChemAxon
Polarizability	47.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.378	30932474
DeepCCS	[M-H]-	204.02	30932474
DeepCCS	[M-2H]-	237.335	30932474
DeepCCS	[M+Na]+	212.562	30932474
AllCCS	[M+H]+	187.0	32859911
AllCCS	[M+H-H2O]+	185.9	32859911
AllCCS	[M+NH4]+	188.0	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	180.3	32859911
AllCCS	[M+Na-2H]-	180.3	32859911
AllCCS	[M+HCOO]-	180.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	26.6368 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.05 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3858.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1172.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	443.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	857.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	620.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1343.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1247.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	712.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2467.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	961.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2825.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1072.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	971.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1233.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	781.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	361.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran	ClC1=C(Cl)C2(Cl)C3C(OC4C3C3(Cl)C(Cl)=C(Cl)C4(Cl)C3(Cl)Cl)C1(Cl)C2(Cl)Cl	3842.7	Standard polar	33892256
1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran	ClC1=C(Cl)C2(Cl)C3C(OC4C3C3(Cl)C(Cl)=C(Cl)C4(Cl)C3(Cl)Cl)C1(Cl)C2(Cl)Cl	2823.9	Standard non polar	33892256
1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran	ClC1=C(Cl)C2(Cl)C3C(OC4C3C3(Cl)C(Cl)=C(Cl)C4(Cl)C3(Cl)Cl)C1(Cl)C2(Cl)Cl	2789.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran 10V, Negative-QTOF	splash10-0a4i-0000009000-ab5734d44f776a671b83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran 20V, Negative-QTOF	splash10-0a4i-2000009000-09956090dff23e6eb873	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran 40V, Negative-QTOF	splash10-0a4i-0000009000-09061b1ab7b66b5c21c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran 10V, Positive-QTOF	splash10-0a4i-0000009000-0ecb3a724b9ae29da7ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran 20V, Positive-QTOF	splash10-0a4i-0000009000-0ecb3a724b9ae29da7ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran 40V, Positive-QTOF	splash10-0a4i-0000039000-d7176e923497fa2735fd	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32870

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

35733

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran (HMDB0250919)

MOL for HMDB0250919 (1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran)

3D MOL for HMDB0250919 (1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran)

3D SDF for HMDB0250919 (1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran)

3D-SDF for HMDB0250919 (1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran)

PDB for HMDB0250919 (1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran)

3D PDB for HMDB0250919 (1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran)

SMILES for HMDB0250919 (1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran)

INCHI for HMDB0250919 (1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran)

Structure for HMDB0250919 (1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran)

3D Structure for HMDB0250919 (1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra