EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KJ3Z1IJ8O3
EPA CompTox	DTXSID30210099

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KJ3Z1IJ8O3

EPA CompTox

DTXSID30210099


InChI Key	MGMNPSAERQZUIM-UHFFFAOYSA-N
Smiles	c(ccc1C(=O)O)cc1CO
InChI	InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)

InChI Key

MGMNPSAERQZUIM-UHFFFAOYSA-N

Smiles

c(ccc1C(=O)O)cc1CO

InChI

InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)

Property Name	Value
Molecular Formula	C8H8O3
Molecular Weight	152.05
AlogP	0.88
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	57.53
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8O3

Molecular Weight

152.05

AlogP

0.88

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

57.53

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	612-20-4
NORMAN SUSDAT
FDA SRS	KJ3Z1IJ8O3
PubChem	11920
ChemSpider	11426.0

Resources

Reference

CAS NUMBER

612-20-4

NORMAN SUSDAT

FDA SRS

KJ3Z1IJ8O3

PubChem

11920

ChemSpider

11426.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-(HYDROXYMETHYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References