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Showing metabocard for (Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one (HMDB0255775)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:37:05 UTC
Update Date2021-09-26 23:10:54 UTC
HMDB IDHMDB0255775
Secondary Accession NumbersNone
Metabolite Identification
Common Name(Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one
Description(Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one, also known as 6,7-dichloro-1H-indole-2,3-dione 3-oxime or NS309 CPD, belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Based on a literature review very few articles have been published on (Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-6,7-dichloro-3-(hydroxyimino)indolin-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255775 ((Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one)


  Mrv1652309112117372D          

 14 15  0  0  0  0            999 V2000
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255775 ((Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one)

HMDB0255775
     RDKit          3D
(Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one
 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.2928    2.6713    0.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    2.2673   -0.2465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149    0.9513   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -0.2155   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -0.3204   -1.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -1.2341   -0.6686 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -0.7845   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -1.3974    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -3.0998   -0.2368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -0.6682    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -1.4206    0.8199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    0.6797    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    1.2762    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    0.5706   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -0.6693   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -2.2260   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.2776    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    2.3418    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14  3  1  0
 14  7  1  0
  5 15  1  0
  6 16  1  0
 12 17  1  0
 13 18  1  0
M  END
Download

3D SDF for HMDB0255775 ((Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one)


  Mrv1652309112117372D          

 14 15  0  0  0  0            999 V2000
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255775

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(N=O)C2=C(N1)C(Cl)=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H4Cl2N2O2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12-14/h1-2,11,13H

> <INCHI_KEY>
ROBYKNONIPZMTK-UHFFFAOYSA-N

> <FORMULA>
C8H4Cl2N2O2

> <MOLECULAR_WEIGHT>
231.03

> <EXACT_MASS>
229.9649828

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
19.910045584388133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dichloro-3-nitroso-1H-indol-2-ol

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.143530912333333

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.380861896931084

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5988387022505925

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4754323175036409

> <JCHEM_POLAR_SURFACE_AREA>
65.44999999999999

> <JCHEM_REFRACTIVITY>
53.5617

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dichloro-3-nitroso-1H-indol-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255775 ((Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one)

HMDB0255775
     RDKit          3D
(Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one
 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.2928    2.6713    0.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    2.2673   -0.2465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149    0.9513   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -0.2155   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -0.3204   -1.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -1.2341   -0.6686 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -0.7845   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -1.3974    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -3.0998   -0.2368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -0.6682    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -1.4206    0.8199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    0.6797    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    1.2762    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    0.5706   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -0.6693   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -2.2260   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.2776    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    2.3418    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14  3  1  0
 14  7  1  0
  5 15  1  0
  6 16  1  0
 12 17  1  0
 13 18  1  0
M  END
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PDB for HMDB0255775 ((Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one)

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       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.846   3.481   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       1.340   3.801   0.000  0.00  0.00           O+0
HETATM   13 Cl   UNK     0       6.121  -2.310   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       8.788  -0.770   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11                                                            
CONECT   13    4                                                            
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0255775 ((Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one)

COMPND    HMDB0255775
HETATM    1  O1  UNL     1      -2.293   2.671   0.864  1.00  0.00           O  
HETATM    2  N1  UNL     1      -1.849   2.267  -0.246  1.00  0.00           N  
HETATM    3  C1  UNL     1      -1.315   0.951  -0.334  1.00  0.00           C  
HETATM    4  C2  UNL     1      -1.931  -0.215  -0.741  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.269  -0.320  -1.165  1.00  0.00           O  
HETATM    6  N2  UNL     1      -1.055  -1.234  -0.669  1.00  0.00           N  
HETATM    7  C3  UNL     1       0.145  -0.785  -0.221  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.361  -1.397   0.030  1.00  0.00           C  
HETATM    9 CL1  UNL     1       1.543  -3.100  -0.237  1.00  0.00          CL  
HETATM   10  C5  UNL     1       2.433  -0.668   0.492  1.00  0.00           C  
HETATM   11 CL2  UNL     1       3.990  -1.421   0.820  1.00  0.00          CL  
HETATM   12  C6  UNL     1       2.309   0.680   0.709  1.00  0.00           C  
HETATM   13  C7  UNL     1       1.084   1.276   0.452  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.008   0.571  -0.011  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.995  -0.669  -0.518  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.219  -2.226  -0.906  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.129   1.278   1.070  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.940   2.342   0.610  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5    6
CONECT    5   15
CONECT    6    7   16
CONECT    7    8    8   14
CONECT    8    9   10
CONECT   10   11   12   12
CONECT   12   13   17
CONECT   13   14   14   18
END
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SMILES for HMDB0255775 ((Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one)

OC1=C(N=O)C2=C(N1)C(Cl)=C(Cl)C=C2
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INCHI for HMDB0255775 ((Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one)

InChI=1S/C8H4Cl2N2O2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12-14/h1-2,11,13H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6,7-Dichloro-1H-indole-2,3-dione 3-oximeHMDB
NS309 CPDHMDB
Chemical FormulaC8H4Cl2N2O2
Average Molecular Weight231.03
Monoisotopic Molecular Weight229.9649828
IUPAC Name6,7-dichloro-3-nitroso-1H-indol-2-ol
Traditional Name6,7-dichloro-3-nitroso-1H-indol-2-ol
CAS Registry NumberNot Available
SMILES
OC1=C(N=O)C2=C(N1)C(Cl)=C(Cl)C=C2
InChI Identifier
InChI=1S/C8H4Cl2N2O2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12-14/h1-2,11,13H
InChI KeyROBYKNONIPZMTK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassHydroxyindoles
Direct ParentHydroxyindoles
Alternative Parents
Substituents
  • Hydroxyindole
  • Indole
  • Benzenoid
  • Substituted pyrrole
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Pyrrole
  • Organic nitroso compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • C-nitroso compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.95ALOGPS
logP3.14ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)6.6ChemAxon
pKa (Strongest Basic)-0.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area65.45 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.56 m³·mol⁻¹ChemAxon
Polarizability19.91 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+146.80130932474
DeepCCS[M-H]-144.40630932474
DeepCCS[M-2H]-178.10730932474
DeepCCS[M+Na]+152.92230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.5616 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.37 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1781.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid559.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid207.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid402.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid326.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid640.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid582.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)310.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1283.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid497.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1392.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid533.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid392.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate587.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA350.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water112.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-oneOC1=C(N=O)C2=C(N1)C(Cl)=C(Cl)C=C22767.8Standard polar33892256
(Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-oneOC1=C(N=O)C2=C(N1)C(Cl)=C(Cl)C=C22126.9Standard non polar33892256
(Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-oneOC1=C(N=O)C2=C(N1)C(Cl)=C(Cl)C=C22184.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one,2TMS,isomer #1C[Si](C)(C)OC1=C(N=O)C2=CC=C(Cl)C(Cl)=C2N1[Si](C)(C)C2173.4Semi standard non polar33892256
(Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one,2TMS,isomer #1C[Si](C)(C)OC1=C(N=O)C2=CC=C(Cl)C(Cl)=C2N1[Si](C)(C)C2067.6Standard non polar33892256
(Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one,2TMS,isomer #1C[Si](C)(C)OC1=C(N=O)C2=CC=C(Cl)C(Cl)=C2N1[Si](C)(C)C2348.0Standard polar33892256
(Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(N=O)C2=CC=C(Cl)C(Cl)=C2N1[Si](C)(C)C(C)(C)C2495.3Semi standard non polar33892256
(Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(N=O)C2=CC=C(Cl)C(Cl)=C2N1[Si](C)(C)C(C)(C)C2489.1Standard non polar33892256
(Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(N=O)C2=CC=C(Cl)C(Cl)=C2N1[Si](C)(C)C(C)(C)C2552.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-002p-1940000000-621d33681d50266e9bea2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78431206
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound135502903
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]