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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:21:06 UTC

Update Date

2021-09-26 23:03:58 UTC

HMDB ID

HMDB0251756

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Eltenac

Description

Eltenac, also known as telzenac, belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review a small amount of articles have been published on Eltenac. This compound has been identified in human blood as reported by (PMID: 31557052 ). Eltenac is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Eltenac 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


  Mrv1652309112111212D          

 18 19  0  0  0  0            999 V2000
    1.5356    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    2.2581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    4.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    4.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.5277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251756

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=CSC=C1NC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H9Cl2NO2S/c13-8-2-1-3-9(14)12(8)15-10-6-18-5-7(10)4-11(16)17/h1-3,5-6,15H,4H2,(H,16,17)

> <INCHI_KEY>
AELILMBZWCGOSB-UHFFFAOYSA-N

> <FORMULA>
C12H9Cl2NO2S

> <MOLECULAR_WEIGHT>
302.17

> <EXACT_MASS>
300.9731051

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
27.863077594799496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(2,6-dichlorophenyl)amino]thiophen-3-yl}acetic acid

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.039451186333333

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.936296591018085

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.451930620918723

> <JCHEM_PKA_STRONGEST_BASIC>
-8.45859245464456

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
72.56719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eltenac

> <JCHEM_VEBER_RULE>
0

$$$$

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       2.867  10.435   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.867   8.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.533   8.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.199   8.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.199  10.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.533  11.205   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -1.134  11.205   0.000  0.00  0.00          Cl+0
HETATM    8  N   UNK     0      -1.134   8.125   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.111   5.680   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      -0.364   4.215   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      -1.904   4.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.380   5.680   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.845   6.156   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.165   7.662   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.630   8.138   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.021   8.693   0.000  0.00  0.00           O+0
HETATM   18 Cl   UNK     0       1.533   6.585   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    3                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0251756
HETATM    1  O1  UNL     1      -2.566  -1.509  -1.110  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.114  -0.372  -1.153  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.908  -0.085  -2.253  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.928   0.610  -0.091  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.011   0.014   0.982  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.558  -0.437   2.153  1.00  0.00           C  
HETATM    7  S1  UNL     1      -1.219  -1.002   3.035  1.00  0.00           S  
HETATM    8  C5  UNL     1       0.008  -0.661   1.910  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.662  -0.104   0.854  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.051   0.340  -0.351  1.00  0.00           N  
HETATM   11  C7  UNL     1       1.454   0.202  -0.448  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.263   1.233  -0.008  1.00  0.00           C  
HETATM   13 CL1  UNL     1       1.616   2.714   0.669  1.00  0.00          CL  
HETATM   14  C9  UNL     1       3.645   1.151  -0.079  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.208   0.009  -0.603  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.379  -1.022  -1.042  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.004  -0.945  -0.974  1.00  0.00           C  
HETATM   18 CL2  UNL     1       1.002  -2.286  -1.546  1.00  0.00          CL  
HETATM   19  H1  UNL     1      -4.841   0.260  -2.089  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.871   0.950   0.362  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.377   1.476  -0.497  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.634  -0.422   2.432  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.106  -0.836   1.986  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.448   0.764  -1.156  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.294   1.946   0.259  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.284  -0.064  -0.663  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.822  -1.926  -1.457  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   20   21
CONECT    5    6    6    9
CONECT    6    7   22
CONECT    7    8
CONECT    8    9    9   23
CONECT    9   10
CONECT   10   11   24
CONECT   11   12   12   17
CONECT   12   13   14
CONECT   14   15   15   25
CONECT   15   16   26
CONECT   16   17   17   27
CONECT   17   18
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Telzenac	Kegg
2-{4-[(2,6-dichlorophenyl)amino]thiophen-3-yl}acetate	HMDB

Chemical Formula

C₁₂H₉Cl₂NO₂S

Average Molecular Weight

302.17

Monoisotopic Molecular Weight

300.9731051

IUPAC Name

2-{4-[(2,6-dichlorophenyl)amino]thiophen-3-yl}acetic acid

Traditional Name

eltenac

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CSC=C1NC1=C(Cl)C=CC=C1Cl

InChI Identifier

InChI=1S/C12H9Cl2NO2S/c13-8-2-1-3-9(14)12(8)15-10-6-18-5-7(10)4-11(16)17/h1-3,5-6,15H,4H2,(H,16,17)

InChI Key

AELILMBZWCGOSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

Aniline or substituted anilines
1,3-dichlorobenzene
Aminothiophene
Aryl chloride
Aryl halide
Heteroaromatic compound
Thiophene
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Organoheterocyclic compound
Secondary amine
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

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	5.06	ALOGPS
logP	4.04	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-8.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.57 m³·mol⁻¹	ChemAxon
Polarizability	27.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	156.444	30932474
DeepCCS	[M-H]-	154.086	30932474
DeepCCS	[M-2H]-	187.257	30932474
DeepCCS	[M+Na]+	162.537	30932474
AllCCS	[M+H]+	160.0	32859911
AllCCS	[M+H-H2O]+	156.6	32859911
AllCCS	[M+NH4]+	163.1	32859911
AllCCS	[M+Na]+	164.0	32859911
AllCCS	[M-H]-	154.1	32859911
AllCCS	[M+Na-2H]-	153.6	32859911
AllCCS	[M+HCOO]-	153.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eltenac	OC(=O)CC1=CSC=C1NC1=C(Cl)C=CC=C1Cl	4250.4	Standard polar	33892256
Eltenac	OC(=O)CC1=CSC=C1NC1=C(Cl)C=CC=C1Cl	2383.4	Standard non polar	33892256
Eltenac	OC(=O)CC1=CSC=C1NC1=C(Cl)C=CC=C1Cl	2418.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eltenac,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CSC=C1N(C1=C(Cl)C=CC=C1Cl)[Si](C)(C)C	2335.4	Semi standard non polar	33892256
Eltenac,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CSC=C1N(C1=C(Cl)C=CC=C1Cl)[Si](C)(C)C	2403.4	Standard non polar	33892256
Eltenac,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CSC=C1N(C1=C(Cl)C=CC=C1Cl)[Si](C)(C)C	2903.8	Standard polar	33892256
Eltenac,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CSC=C1N(C1=C(Cl)C=CC=C1Cl)[Si](C)(C)C(C)(C)C	2823.8	Semi standard non polar	33892256
Eltenac,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CSC=C1N(C1=C(Cl)C=CC=C1Cl)[Si](C)(C)C(C)(C)C	2857.4	Standard non polar	33892256
Eltenac,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CSC=C1N(C1=C(Cl)C=CC=C1Cl)[Si](C)(C)C(C)(C)C	3040.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eltenac GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0090000000-7e7c9fb78522ad1ce2b3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltenac GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltenac GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltenac GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltenac GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltenac GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eltenac 10V, Positive-QTOF	splash10-001i-0092000000-25e706f7c072f70fab61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eltenac 20V, Positive-QTOF	splash10-001i-0094000000-bdf2fa489664f4d8ad85	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eltenac 40V, Positive-QTOF	splash10-052b-0090000000-279b28ab16b3d8fcfe4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eltenac 10V, Negative-QTOF	splash10-0002-0090000000-f59367f3f96f82623f8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eltenac 20V, Negative-QTOF	splash10-0a4j-0090000000-9170e86e371edcb4a21f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eltenac 40V, Negative-QTOF	splash10-001i-3960000000-64e26da698d3fa7ec322	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

46806

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51717

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 Eltenac (HMDB0251756)

MOL for HMDB0251756 (Eltenac)

3D MOL for HMDB0251756 (Eltenac)

3D SDF for HMDB0251756 (Eltenac)

3D-SDF for HMDB0251756 (Eltenac)

PDB for HMDB0251756 (Eltenac)

3D PDB for HMDB0251756 (Eltenac)

SMILES for HMDB0251756 (Eltenac)

INCHI for HMDB0251756 (Eltenac)

Structure for HMDB0251756 (Eltenac)

3D Structure for HMDB0251756 (Eltenac)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra