EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7Z6NMG947L
EPA CompTox	DTXSID2060090

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7Z6NMG947L

EPA CompTox

DTXSID2060090


InChI Key	OFFSPAZVIVZPHU-UHFFFAOYSA-N
Smiles	OC(=O)c1cc2c(o1)cccc2
InChI	InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)

InChI Key

OFFSPAZVIVZPHU-UHFFFAOYSA-N

Smiles

OC(=O)c1cc2c(o1)cccc2

InChI

InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)

Property Name	Value
Molecular Formula	C9H6O3
Molecular Weight	162.03
AlogP	2.13
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	50.44
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H6O3

Molecular Weight

162.03

AlogP

2.13

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

50.44

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	496-41-3
NORMAN SUSDAT
FDA SRS	7Z6NMG947L
PubChem	10331
ChemSpider	691027.0

Resources

Reference

CAS NUMBER

496-41-3

NORMAN SUSDAT

FDA SRS

7Z6NMG947L

PubChem

10331

ChemSpider

691027.0

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-BENZOFURANCARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References