ChemFOnt: Showing chemical card for 3-Cresotinic acid (CFc000001612)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:46:17 UTC

Chemfont ID

CFc000001612

Molecule Identification

Common Name

3-Cresotinic acid

Definition

3-Cresotinic acid is a salicylic acid derivative compound with marked fibrinolytic activity in human plasma by activating its fibrinolytic system. (PMID 6040385 ).

Structure

MOL SDF PDB SMILES InChI

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 Weight

152.1473

Monoisotopic Molecular Weight

152.047344122

IUPAC Name

2-hydroxy-3-methylbenzoic acid

Traditional Name

cresotic acid

CAS Registry Number

83-40-9

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 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0002390)

Cellular substructure

Membrane (HMDB: HMDB0002390)
Cell membrane (HMDB: HMDB0002390)

Excreta

Biofluid or Excreta

Urine (PMID: 21543078)
Feces (PMID: 26709303)

Source

Exogenous

Exogenous (HMDB: HMDB0002390)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Industrial application

Drug (HMDB: HMDB0002390)

Physical Properties

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon