ContaminantDB: 3-Hydroxyanthranilic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:10:59 UTC

Update Date

2016-11-09 01:17:21 UTC

Accession Number

CHEM021724

Identification

Common Name

3-Hydroxyanthranilic acid

Class

Small Molecule

Description

An oxidation product of tryptophan metabolism. It may be a free radical scavenger and a carcinogen.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-hydroxy-benzoic acid	ChEBI
2-Amino-3-hydroxybenzoic acid	ChEBI
3-Ohaa	ChEBI
3-Oxyanthranilic acid	ChEBI
2-Amino-3-hydroxy-benzoate	Generator
2-Amino-3-hydroxybenzoate	Generator
3-Oxyanthranilate	Generator
3-Hydroxyanthranilate	Generator
3-Hydroxanthranilate	HMDB
3-Hydroxy-2-aminobenzoate	HMDB
3-Hydroxy-2-aminobenzoic acid	HMDB
3-Hydroxy-anthranilate	HMDB
3-Hydroxy-anthranilic acid	HMDB
3-Hydroxy-anthranilsaeure	HMDB
3-Hydroxyantranilic acid	HMDB
3-OH-Anthranilic acid	HMDB
3 Hydroxyanthranilic acid	HMDB
Acid, 3-hydroxyanthranilic	HMDB

Chemical Formula

C₇H₇NO₃

Average Molecular Mass

153.135 g/mol

Monoisotopic Mass

153.043 g/mol

CAS Registry Number

548-93-6

IUPAC Name

2-amino-3-hydroxybenzoic acid

Traditional Name

3-hydroxyanthranilic acid

SMILES

NC1=C(O)C=CC=C1C(O)=O

InChI Identifier

InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)

InChI Key

WJXSWCUQABXPFS-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
Aminobenzoic acid or derivatives
Hydroxybenzoic acid
Benzoic acid
O-aminophenol
Aminophenol
Benzoyl
Aniline or substituted anilines
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous amide
Amino acid or derivatives
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monohydroxybenzoic acid (CHEBI:15793 )
aminobenzoic acid (CHEBI:15793 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	10.5 g/L	ALOGPS
logP	0.81	ALOGPS
logP	1.15	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
pKa (Strongest Basic)	4.82	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	40 m³·mol⁻¹	ChemAxon
Polarizability	14.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0zfv-0945000000-e3389ab25b7133eb184d	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0zfu-1955000000-fd51cc45bf09750e2b48	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0zfv-0945000000-e3389ab25b7133eb184d	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0zfu-1955000000-fd51cc45bf09750e2b48	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0zfv-0934000000-11e2b38a36cb364bcaf3	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0006-0920000000-a57d310e9ca51aefd0c1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zg0-2900000000-f4f0b5c84821e81f2eea	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00e9-6390000000-71ab4928435b01bf5b59	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-000i-0900000000-2313e347dd8659099393	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-001i-9400000000-4e342fdebc8145b606a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-001i-9000000000-ee5255b437ae762be1f9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-000t-2900000000-a68dc7ca20e1f9595f15	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0zfr-0900000000-ced0a738a11057bc94e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0a4i-0900000000-cded3154e50c6169c670	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0a4i-0900000000-9c388fc3035f19e3f156	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0a4i-1900000000-9dbb06a7728aab173e0f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0a4i-0900000000-19cfe2cda31cf7284669	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0900000000-02ae2bd70b54df77aca5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0900000000-56e21a4ececd5541a7d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-052r-0900000000-e3015612b3d263fabaa9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a5i-3900000000-670c7d91a38e852d8e4c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-5900000000-36b3a876d06807eb22a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-052r-0900000000-e3015612b3d263fabaa9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a5i-3900000000-670c7d91a38e852d8e4c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-56e21a4ececd5541a7d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-02ae2bd70b54df77aca5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-053i-3900000000-a410eeec27727c997dc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-84ae4ad8e91e8e4b6a6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0k9i-1900000000-6695f66ad1f45898b8b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pxr-9300000000-43045627b8c856bf07d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-0900000000-810a4a12ecb151ecb516	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-9f194909a88a4ac248b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-8900000000-608d595690e7902b6195	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum