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Showing metabocard for 2-Amino-4-chloro-3-hydroxybenzoic acid (HMDB0244986)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:06:10 UTC
Update Date2021-09-26 22:53:08 UTC
HMDB IDHMDB0244986
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-4-chloro-3-hydroxybenzoic acid
Description2-Amino-4-chloro-3-hydroxybenzoic acid, also known as 4-chloro-3-hydroxyanthranilate or 4-CL-3-hana, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Based on a literature review very few articles have been published on 2-Amino-4-chloro-3-hydroxybenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-4-chloro-3-hydroxybenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-4-chloro-3-hydroxybenzoic acid 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 HMDB0244986 (2-Amino-4-chloro-3-hydroxybenzoic acid)


  Mrv0541 02231217472D          

 12 12  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
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3D MOL for HMDB0244986 (2-Amino-4-chloro-3-hydroxybenzoic acid)

HMDB0244986
     RDKit          3D
2-Amino-4-chloro-3-hydroxybenzoic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.3902   -1.2864   -0.1823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -0.5207   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    0.8484    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    1.4415   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559    2.6879    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.6998   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    1.6713    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.0427    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -0.3264    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829   -1.0475    0.0193 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -1.1048   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.4839   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086   -1.8731    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -1.2593   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    0.1513    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    2.7473    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    1.6712    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -3.0593   -0.2414 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
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 12 18  1  0
M  END
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3D SDF for HMDB0244986 (2-Amino-4-chloro-3-hydroxybenzoic acid)


  Mrv0541 02231217472D          

 12 12  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244986

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(C=CC(Cl)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)

> <INCHI_KEY>
VWEPFJPQZFIOAU-UHFFFAOYSA-N

> <FORMULA>
C7H6ClNO3

> <MOLECULAR_WEIGHT>
187.58

> <EXACT_MASS>
187.00362077

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.425417843182743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-chloro-3-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.7523821246666667

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.824442556621703

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.556608695299935

> <JCHEM_PKA_STRONGEST_BASIC>
1.532110097982153

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
44.8003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C7H6ClNO3

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244986 (2-Amino-4-chloro-3-hydroxybenzoic acid)

HMDB0244986
     RDKit          3D
2-Amino-4-chloro-3-hydroxybenzoic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.3902   -1.2864   -0.1823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -0.5207   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    0.8484    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    1.4415   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559    2.6879    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.6998   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    1.6713    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.0427    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -0.3264    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829   -1.0475    0.0193 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -1.1048   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.4839   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086   -1.8731    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -1.2593   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    0.1513    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    2.7473    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    1.6712    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -3.0593   -0.2414 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
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 12 18  1  0
M  END
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PDB for HMDB0244986 (2-Amino-4-chloro-3-hydroxybenzoic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0244986 (2-Amino-4-chloro-3-hydroxybenzoic acid)

COMPND    HMDB0244986
HETATM    1  N1  UNL     1      -1.390  -1.286  -0.182  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.218  -0.521  -0.088  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.314   0.848   0.001  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.638   1.441  -0.007  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.756   2.688   0.074  1.00  0.00           O  
HETATM    6  O2  UNL     1      -2.799   0.700  -0.099  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.787   1.671   0.096  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.031   1.043   0.098  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.178  -0.326   0.011  1.00  0.00           C  
HETATM   10 CL1  UNL     1       3.783  -1.048   0.019  1.00  0.00          CL  
HETATM   11  C7  UNL     1       1.029  -1.105  -0.083  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.138  -2.484  -0.173  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.709  -1.873   0.601  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.941  -1.259  -1.052  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.086   0.151   0.689  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.704   2.747   0.166  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.890   1.671   0.171  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.310  -3.059  -0.241  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3    3   11
CONECT    3    4    7
CONECT    4    5    5    6
CONECT    6   15
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   10   11   11
CONECT   11   12
CONECT   12   18
END
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SMILES for HMDB0244986 (2-Amino-4-chloro-3-hydroxybenzoic acid)

NC1=C(C=CC(Cl)=C1O)C(O)=O
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INCHI for HMDB0244986 (2-Amino-4-chloro-3-hydroxybenzoic acid)

InChI=1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Amino-4-chloro-3-hydroxybenzoateGenerator
4-Chloro-3-hydroxyanthranilateHMDB
4-CL-3-HanaHMDB
4-Chloro-3-hydroxyanthranilic acidHMDB
Chemical FormulaC7H6ClNO3
Average Molecular Weight187.58
Monoisotopic Molecular Weight187.00362077
IUPAC Name2-amino-4-chloro-3-hydroxybenzoic acid
Traditional NameC7H6ClNO3
CAS Registry NumberNot Available
SMILES
NC1=C(C=CC(Cl)=C1O)C(O)=O
InChI Identifier
InChI=1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)
InChI KeyVWEPFJPQZFIOAU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHydroxybenzoic acid derivatives
Alternative Parents
Substituents
  • Aminobenzoic acid
  • Hydroxybenzoic acid
  • 4-halobenzoic acid or derivatives
  • Aminobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 4-halobenzoic acid
  • Halobenzoic acid
  • Benzoic acid
  • 2-chlorophenol
  • O-aminophenol
  • 2-halophenol
  • Aminophenol
  • Benzoyl
  • Aniline or substituted anilines
  • 1-hydroxy-4-unsubstituted benzenoid
  • Halobenzene
  • Phenol
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • Vinylogous amide
  • Amino acid or derivatives
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organohalogen compound
  • Primary amine
  • Organooxygen compound
  • Amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organochloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP1.62ALOGPS
logP1.75ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)4.56ChemAxon
pKa (Strongest Basic)1.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.8 m³·mol⁻¹ChemAxon
Polarizability16.43 ųChemAxon
Number of Rings1ChemAxon
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]+132.95330932474
DeepCCS[M-H]-129.12630932474
DeepCCS[M-2H]-166.72930932474
DeepCCS[M+Na]+142.26830932474
AllCCS[M+H]+138.832859911
AllCCS[M+H-H2O]+134.532859911
AllCCS[M+NH4]+142.732859911
AllCCS[M+Na]+143.932859911
AllCCS[M-H]-132.332859911
AllCCS[M+Na-2H]-133.432859911
AllCCS[M+HCOO]-134.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-4-chloro-3-hydroxybenzoic acidNC1=C(C=CC(Cl)=C1O)C(O)=O2995.7Standard polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acidNC1=C(C=CC(Cl)=C1O)C(O)=O1750.7Standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acidNC1=C(C=CC(Cl)=C1O)C(O)=O1746.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #1C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)C=CC(Cl)=C1O[Si](C)(C)C1963.9Semi standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #1C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)C=CC(Cl)=C1O[Si](C)(C)C1959.6Standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #1C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)C=CC(Cl)=C1O[Si](C)(C)C2026.4Standard polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #2C[Si](C)(C)OC1=C(Cl)C=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C1979.8Semi standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #2C[Si](C)(C)OC1=C(Cl)C=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C2043.5Standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #2C[Si](C)(C)OC1=C(Cl)C=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C2057.3Standard polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O)=C1N([Si](C)(C)C)[Si](C)(C)C1925.5Semi standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O)=C1N([Si](C)(C)C)[Si](C)(C)C1970.9Standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O)=C1N([Si](C)(C)C)[Si](C)(C)C2067.7Standard polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2037.7Semi standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2035.7Standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C1933.5Standard polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1O[Si](C)(C)C(C)(C)C2664.5Semi standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1O[Si](C)(C)C(C)(C)C2552.1Standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1O[Si](C)(C)C(C)(C)C2424.8Standard polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(Cl)C=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2697.2Semi standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(Cl)C=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2647.5Standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(Cl)C=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2407.4Standard polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2596.0Semi standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2569.4Standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2407.4Standard polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2903.4Semi standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2781.5Standard non polar33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2430.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-1900000000-96dacc113a7cfaca76ed2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 10V, Positive-QTOFsplash10-000i-0900000000-e550bc989d6e1d1cf9122017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 20V, Positive-QTOFsplash10-0076-0900000000-a0a1516cd8f7ce59e3612017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 40V, Positive-QTOFsplash10-014l-7900000000-fb6b4666d7ad245bf09a2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 10V, Negative-QTOFsplash10-000l-0900000000-cdc8cb537b41bac90cd02017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 20V, Negative-QTOFsplash10-0006-0900000000-01847e06cb86eac45bd22017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 40V, Negative-QTOFsplash10-0a4l-2900000000-dd463dc28dcf76ef08622017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 10V, Positive-QTOFsplash10-00di-0900000000-b64f4a6255327486b59a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 20V, Positive-QTOFsplash10-00di-0900000000-706114b0a96453b59c392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 40V, Positive-QTOFsplash10-03di-2900000000-daefa952d4b8d8d9a95d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 10V, Negative-QTOFsplash10-0006-0900000000-a8633bcbc0df4be2f3d92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 20V, Negative-QTOFsplash10-001i-9500000000-168d192c26b9930073c42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 40V, Negative-QTOFsplash10-001i-9200000000-1b4c02430503b6082a462021-10-12Wishart 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 IDDB04598
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID102886
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound114947
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 ]