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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:06:10 UTC

Update Date

2021-09-26 22:53:08 UTC

HMDB ID

HMDB0244986

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Amino-4-chloro-3-hydroxybenzoic acid

Description

2-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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-4-chloro-3-hydroxybenzoate	Generator
4-Chloro-3-hydroxyanthranilate	HMDB
4-CL-3-Hana	HMDB
4-Chloro-3-hydroxyanthranilic acid	HMDB

Chemical Formula

C₇H₆ClNO₃

Average Molecular Weight

187.58

Monoisotopic Molecular Weight

187.00362077

IUPAC Name

2-amino-4-chloro-3-hydroxybenzoic acid

Traditional Name

C7H6ClNO3

CAS Registry Number

Not 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 Key

VWEPFJPQZFIOAU-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic 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 Framework

Aromatic homomonocyclic 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	1.62	ALOGPS
logP	1.75	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	1.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.8 m³·mol⁻¹	ChemAxon
Polarizability	16.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	132.953	30932474
DeepCCS	[M-H]-	129.126	30932474
DeepCCS	[M-2H]-	166.729	30932474
DeepCCS	[M+Na]+	142.268	30932474
AllCCS	[M+H]+	138.8	32859911
AllCCS	[M+H-H2O]+	134.5	32859911
AllCCS	[M+NH4]+	142.7	32859911
AllCCS	[M+Na]+	143.9	32859911
AllCCS	[M-H]-	132.3	32859911
AllCCS	[M+Na-2H]-	133.4	32859911
AllCCS	[M+HCOO]-	134.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-4-chloro-3-hydroxybenzoic acid	NC1=C(C=CC(Cl)=C1O)C(O)=O	2995.7	Standard polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid	NC1=C(C=CC(Cl)=C1O)C(O)=O	1750.7	Standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid	NC1=C(C=CC(Cl)=C1O)C(O)=O	1746.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #1	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)C=CC(Cl)=C1O[Si](C)(C)C	1963.9	Semi standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #1	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)C=CC(Cl)=C1O[Si](C)(C)C	1959.6	Standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #1	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)C=CC(Cl)=C1O[Si](C)(C)C	2026.4	Standard polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #2	C[Si](C)(C)OC1=C(Cl)C=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	1979.8	Semi standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #2	C[Si](C)(C)OC1=C(Cl)C=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2043.5	Standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #2	C[Si](C)(C)OC1=C(Cl)C=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2057.3	Standard polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O)=C1N([Si](C)(C)C)[Si](C)(C)C	1925.5	Semi standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O)=C1N([Si](C)(C)C)[Si](C)(C)C	1970.9	Standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O)=C1N([Si](C)(C)C)[Si](C)(C)C	2067.7	Standard polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2037.7	Semi standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2035.7	Standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(Cl)C(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	1933.5	Standard polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #1	CC(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)C	2664.5	Semi standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #1	CC(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)C	2552.1	Standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #1	CC(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)C	2424.8	Standard polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #2	CC(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)C	2697.2	Semi standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #2	CC(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)C	2647.5	Standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #2	CC(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)C	2407.4	Standard polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #3	CC(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)C	2596.0	Semi standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #3	CC(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)C	2569.4	Standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,3TBDMS,isomer #3	CC(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)C	2407.4	Standard polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,4TBDMS,isomer #1	CC(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)C	2903.4	Semi standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,4TBDMS,isomer #1	CC(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)C	2781.5	Standard non polar	33892256
2-Amino-4-chloro-3-hydroxybenzoic acid,4TBDMS,isomer #1	CC(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)C	2430.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-1900000000-96dacc113a7cfaca76ed	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Amino-4-chloro-3-hydroxybenzoic acid 10V, Positive-QTOF	splash10-000i-0900000000-e550bc989d6e1d1cf912	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 20V, Positive-QTOF	splash10-0076-0900000000-a0a1516cd8f7ce59e361	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 40V, Positive-QTOF	splash10-014l-7900000000-fb6b4666d7ad245bf09a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 10V, Negative-QTOF	splash10-000l-0900000000-cdc8cb537b41bac90cd0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 20V, Negative-QTOF	splash10-0006-0900000000-01847e06cb86eac45bd2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 40V, Negative-QTOF	splash10-0a4l-2900000000-dd463dc28dcf76ef0862	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 10V, Positive-QTOF	splash10-00di-0900000000-b64f4a6255327486b59a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 20V, Positive-QTOF	splash10-00di-0900000000-706114b0a96453b59c39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 40V, Positive-QTOF	splash10-03di-2900000000-daefa952d4b8d8d9a95d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 10V, Negative-QTOF	splash10-0006-0900000000-a8633bcbc0df4be2f3d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 20V, Negative-QTOF	splash10-001i-9500000000-168d192c26b9930073c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-chloro-3-hydroxybenzoic acid 40V, Negative-QTOF	splash10-001i-9200000000-1b4c02430503b6082a46	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

DB04598

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

102886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114947

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 2-Amino-4-chloro-3-hydroxybenzoic acid (HMDB0244986)

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra