ChemFOnt: Showing chemical card for 6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid (CFc000109780)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:28:43 UTC

Chemfont ID

CFc000109780

Molecule Identification

Common Name

6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid

Definition

6-hydroxy-2h-1,3-benzodioxole-5-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2h-1,3-benzodioxole-5-carboxylic acid. It is generated by cyp2a6, cyp2b6, cyp2c9, cyp2e1, and cyp3a4 enzymes via an aromatic-hydroxylation-of-fused-benzene-ring-pattern1 reaction. This aromatic-hydroxylation-of-fused-benzene-ring-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Hydroxy-2H-1,3-benzodioxole-5-carboxylate	Generator

Chemical Formula

C₈H₆O₅

Average Molecular Weight

182.131

Monoisotopic Molecular Weight

182.021523293

IUPAC Name

6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid

Traditional Name

6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid

CAS Registry Number

None

SMILES

OC(=O)C1=CC2=C(OCO2)C=C1O

InChI Identifier

InChI=1S/C8H6O5/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2,9H,3H2,(H,10,11)

InChI Key

ZTARHDAAHPNGMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acid and derivatives

Alternative Parents

Substituents

Salicylic acid or derivatives
Benzodioxole
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129371)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	16.1 g/L	ALOGPS
logP	0.76	ALOGPS
logP	1.6	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.06 m³·mol⁻¹	ChemAxon
Polarizability	16.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0129371

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088222

KNApSAcK ID

Not Available

Chemspider ID

11531319

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15884629

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid (CFc000109780)

MOL for CFc000109780 (6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid)

3D MOL for CFc000109780 (6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid)

3D SDF for CFc000109780 (6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid)

3D-SDF for CFc000109780 (6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid)

PDB for CFc000109780 (6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid)

3D PDB for CFc000109780 (6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid)

SMILES for CFc000109780 (6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid)

INCHI for CFc000109780 (6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid)

Structure for CFc000109780 (6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid)

3D Structure for CFc000109780 (6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid)