ContaminantDB: 2-Hydroxy-3-methylbenzoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:24:53 UTC

Update Date

2016-11-09 01:15:36 UTC

Accession Number

CHEM017511

Identification

Common Name

2-Hydroxy-3-methylbenzoic acid

Class

Small Molecule

Description

A monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2,3-Cresotinic acid	ChEBI
2-Hydroxy-3-methylbenzoic acid	ChEBI
2-Hydroxy-m-toluic acid	ChEBI
3-Methyl-2-hydroxybenzoic acid	ChEBI
3-Methylsalicylsaeure	ChEBI
3-MS	ChEBI
Acide hydroxytoluique	ChEBI
Acido hidroxitoluico	ChEBI
Acidum hydroxytoluicum	ChEBI
beta-Cresotinic acid	ChEBI
Cresotic acid	ChEBI
Cresotinic acid	ChEBI
Homosalicylic acid	ChEBI
Hydroxytoluic acid	ChEBI
Hydroxytoluylsaeure	ChEBI
O-Cresotic acid	ChEBI
O-Cresotinic acid	ChEBI
O-Homosalicylic acid	ChEBI
2,3-Cresotinate	Generator
2-Hydroxy-3-methylbenzoate	Generator
2-Hydroxy-m-toluate	Generator
3-Methyl-2-hydroxybenzoate	Generator
b-Cresotinate	Generator
b-Cresotinic acid	Generator
beta-Cresotinate	Generator
Β-cresotinate	Generator
Β-cresotinic acid	Generator
Cresotate	Generator
Cresotinate	Generator
Homosalicylate	Generator
Hydroxytoluate	Generator
O-Cresotate	Generator
O-Cresotinate	Generator
O-Homosalicylate	Generator
3-Cresotinate	Generator
2,3-Cresotate	HMDB
2,3-Cresotic acid	HMDB
2-Hydroxy-3-methyl-benzoate	HMDB
2-Hydroxy-3-methyl-benzoic acid	HMDB
3-Methylsalicylate	HMDB, Generator
3-Methylsalicylic acid	HMDB, Generator

Chemical Formula

C₈H₈O₃

Average Molecular Mass

152.147 g/mol

Monoisotopic Mass

152.047 g/mol

CAS Registry Number

83-40-9

IUPAC Name

2-hydroxy-3-methylbenzoic acid

Traditional Name

cresotic acid

SMILES

CC1=C(O)C(=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)

InChI Key

WHSXTWFYRGOBGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
Benzoic acid
Benzoyl
O-cresol
1-hydroxy-4-unsubstituted benzenoid
Toluene
Phenol
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monohydroxybenzoic acid (CHEBI:20141 )

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	2.88 g/L	ALOGPS
logP	2.38	ALOGPS
logP	2.49	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.34 m³·mol⁻¹	ChemAxon
Polarizability	14.89 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 - EI-B (Non-derivatized)	splash10-0pe9-5900000000-cf8848c42302842dd0c8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pe9-5900000000-cf8848c42302842dd0c8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-3900000000-58d4442d25d354ea8250	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00e9-9270000000-5addf25a6a3c112fcc19	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-0900000000-18d080f042369a03c151	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-9200000000-184faa455a8a1d2e3e09	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9000000000-93cd54dea593e380531b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-AX-505-H) , Positive	splash10-0pe9-5900000000-f200acc1fc370b23e6a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-18caaefccab4e8cc5eb9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-c111bc5ce19356bf1060	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-30501642266048e4ecdf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-94abc528396a05fff04c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-b91ea3334c07f5a4e0a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004r-9800000000-5f175c40b70fd8ef64ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-0900000000-a8b10af4dbd573665381	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0900000000-099c445b2ff918d14bbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07g0-9200000000-18a214d03fcfcbaf5dbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0900000000-fa9bccb104effb66a8cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-3fe98ba0c8db041eee86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6900000000-66f4138269780e17026a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-5637d0352dae2bf959ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-e0632bd713ede9ac75b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdi-9200000000-fb0862a027edf55d4140	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-6e7973f3c6d493dc1b79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-03ee6ab78874e8b19483	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ar0-9300000000-691b378f8739be958559	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
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