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Showing metabocard for 4-Amino-2-chlorobenzoic acid (HMDB0246340)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:22:06 UTC
Update Date2021-09-26 22:55:22 UTC
HMDB IDHMDB0246340
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Amino-2-chlorobenzoic acid
Description4-Amino-2-chlorobenzoic acid, also known as 2-chloro-4-aminobenzoic acid or 2-chloro-gaba, belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. Based on a literature review a small amount of articles have been published on 4-Amino-2-chlorobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-amino-2-chlorobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Amino-2-chlorobenzoic 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 HMDB0246340 (4-Amino-2-chlorobenzoic acid)


  Mrv1652309112101222D          

 11 11  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0246340 (4-Amino-2-chlorobenzoic acid)

HMDB0246340
     RDKit          3D
4-Amino-2-chlorobenzoic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.0412   -0.3422    0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -0.1286    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -1.1106   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -0.9726   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    0.2013   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.3866   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    1.2065   -1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -0.3051    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    1.1818    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    2.6953    0.8213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.0253    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    0.0120   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -0.8395    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -2.0376   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -1.7340   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -1.0476    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    1.8089    0.9211 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  8 16  1  0
 11 17  1  0
M  END
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3D SDF for HMDB0246340 (4-Amino-2-chlorobenzoic acid)


  Mrv1652309112101222D          

 11 11  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246340

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC(Cl)=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)

> <INCHI_KEY>
MBDUKNCPOPMRJQ-UHFFFAOYSA-N

> <FORMULA>
C7H6ClNO2

> <MOLECULAR_WEIGHT>
171.58

> <EXACT_MASS>
171.0087061

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.5389612002573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-2-chlorobenzoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.2612771772655058

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8117824419606667

> <JCHEM_PKA_STRONGEST_BASIC>
1.9717791807138179

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
42.8194

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-2-chlorobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246340 (4-Amino-2-chlorobenzoic acid)

HMDB0246340
     RDKit          3D
4-Amino-2-chlorobenzoic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.0412   -0.3422    0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -0.1286    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -1.1106   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -0.9726   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    0.2013   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.3866   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    1.2065   -1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -0.3051    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    1.1818    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    2.6953    0.8213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.0253    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    0.0120   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -0.8395    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -2.0376   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -1.7340   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -1.0476    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    1.8089    0.9211 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  8 16  1  0
 11 17  1  0
M  END
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PDB for HMDB0246340 (4-Amino-2-chlorobenzoic acid)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246340 (4-Amino-2-chlorobenzoic acid)

COMPND    HMDB0246340
HETATM    1  N1  UNL     1       3.041  -0.342   0.240  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.649  -0.129   0.098  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.841  -1.111  -0.450  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.509  -0.973  -0.619  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.157   0.201  -0.231  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.584   0.387  -0.400  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.993   1.207  -1.257  1.00  0.00           O  
HETATM    8  O2  UNL     1      -3.527  -0.305   0.337  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.358   1.182   0.313  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -1.109   2.695   0.821  1.00  0.00          CL  
HETATM   11  C7  UNL     1       1.014   1.025   0.478  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.670   0.012  -0.508  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.476  -0.839   1.063  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.350  -2.038  -0.757  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.152  -1.734  -1.051  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.289  -1.048   1.001  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.638   1.809   0.921  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3   11
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   16
CONECT    9   10   11   11
CONECT   11   17
END
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SMILES for HMDB0246340 (4-Amino-2-chlorobenzoic acid)

NC1=CC(Cl)=C(C=C1)C(O)=O
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INCHI for HMDB0246340 (4-Amino-2-chlorobenzoic acid)

InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Chloro-4-aminobenzoic acidChEBI
2-Chloro-p-aminobenzoic acidChEBI
O-Chloro-p-aminobenzoic acidChEBI
2-Chloro-4-aminobenzoateGenerator
2-Chloro-p-aminobenzoateGenerator
O-Chloro-p-aminobenzoateGenerator
4-Amino-2-chlorobenzoateGenerator
2-Chloro-gabaHMDB
Chemical FormulaC7H6ClNO2
Average Molecular Weight171.58
Monoisotopic Molecular Weight171.0087061
IUPAC Name4-amino-2-chlorobenzoic acid
Traditional Name4-amino-2-chlorobenzoic acid
CAS Registry NumberNot Available
SMILES
NC1=CC(Cl)=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)
InChI KeyMBDUKNCPOPMRJQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAminobenzoic acids
Alternative Parents
Substituents
  • Aminobenzoic acid
  • 2-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 2-halobenzoic acid
  • Halobenzoic acid
  • Benzoic acid
  • Benzoyl
  • 1-carboxy-2-haloaromatic compound
  • Aniline or substituted anilines
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Vinylogous halide
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organic oxide
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP1.52ALOGPS
logP1.26ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.81ChemAxon
pKa (Strongest Basic)1.97ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.82 m³·mol⁻¹ChemAxon
Polarizability15.54 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]+131.03630932474
DeepCCS[M-H]-127.20530932474
DeepCCS[M-2H]-164.53630932474
DeepCCS[M+Na]+140.05830932474
AllCCS[M+H]+137.832859911
AllCCS[M+H-H2O]+133.732859911
AllCCS[M+NH4]+141.732859911
AllCCS[M+Na]+142.832859911
AllCCS[M-H]-130.032859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-133.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.2089 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.05 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1151.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid355.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid100.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid231.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid87.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid281.4 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 Acid345.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)131.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid788.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid269.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid835.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid244.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid282.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate414.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA221.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water135.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Amino-2-chlorobenzoic acidNC1=CC(Cl)=C(C=C1)C(O)=O3065.1Standard polar33892256
4-Amino-2-chlorobenzoic acidNC1=CC(Cl)=C(C=C1)C(O)=O1746.2Standard non polar33892256
4-Amino-2-chlorobenzoic acidNC1=CC(Cl)=C(C=C1)C(O)=O1728.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Amino-2-chlorobenzoic acid,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(C(=O)O[Si](C)(C)C)C(Cl)=C11856.0Semi standard non polar33892256
4-Amino-2-chlorobenzoic acid,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(C(=O)O[Si](C)(C)C)C(Cl)=C11879.3Standard non polar33892256
4-Amino-2-chlorobenzoic acid,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(C(=O)O[Si](C)(C)C)C(Cl)=C11951.0Standard polar33892256
4-Amino-2-chlorobenzoic acid,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C(C(=O)O)C(Cl)=C1)[Si](C)(C)C1884.0Semi standard non polar33892256
4-Amino-2-chlorobenzoic acid,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C(C(=O)O)C(Cl)=C1)[Si](C)(C)C1928.1Standard non polar33892256
4-Amino-2-chlorobenzoic acid,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C(C(=O)O)C(Cl)=C1)[Si](C)(C)C2074.8Standard polar33892256
4-Amino-2-chlorobenzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl1835.7Semi standard non polar33892256
4-Amino-2-chlorobenzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl1942.0Standard non polar33892256
4-Amino-2-chlorobenzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl1864.3Standard polar33892256
4-Amino-2-chlorobenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(Cl)=C12316.2Semi standard non polar33892256
4-Amino-2-chlorobenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(Cl)=C12293.1Standard non polar33892256
4-Amino-2-chlorobenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(Cl)=C12202.8Standard polar33892256
4-Amino-2-chlorobenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)O)C(Cl)=C1)[Si](C)(C)C(C)(C)C2339.2Semi standard non polar33892256
4-Amino-2-chlorobenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)O)C(Cl)=C1)[Si](C)(C)C(C)(C)C2303.6Standard non polar33892256
4-Amino-2-chlorobenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)O)C(Cl)=C1)[Si](C)(C)C(C)(C)C2219.2Standard polar33892256
4-Amino-2-chlorobenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Cl2519.2Semi standard non polar33892256
4-Amino-2-chlorobenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Cl2531.8Standard non polar33892256
4-Amino-2-chlorobenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Cl2240.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-2-chlorobenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uk9-4900000000-0bb726f25783e3798f952021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-2-chlorobenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-2-chlorobenzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-2-chlorobenzoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-2-chlorobenzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-2-chlorobenzoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-2-chlorobenzoic acid 10V, Positive-QTOFsplash10-00di-0900000000-a72d191ea37341ad975e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-2-chlorobenzoic acid 20V, Positive-QTOFsplash10-0uk9-0900000000-e79aaa08e7b3e21f1d792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-2-chlorobenzoic acid 40V, Positive-QTOFsplash10-004i-6900000000-ca0bf4d7606d3350f2f82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-2-chlorobenzoic acid 10V, Negative-QTOFsplash10-00di-0900000000-5f407df36b24b9669cc02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-2-chlorobenzoic acid 20V, Negative-QTOFsplash10-00b9-0900000000-28b331a0512ed3aaf6942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-2-chlorobenzoic acid 40V, Negative-QTOFsplash10-02al-9200000000-2f340b7aab50997262832021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID16238
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17154
PDB IDNot Available
ChEBI ID59472
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 ]