EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V73F6586V4
EPA CompTox	DTXSID80182792

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V73F6586V4

EPA CompTox

DTXSID80182792


InChI Key	ODVLMCWNGKLROU-UHFFFAOYSA-N
Smiles	OC(=O)Cc1cc2c(OCO2)cc1
InChI	InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11)

InChI Key

ODVLMCWNGKLROU-UHFFFAOYSA-N

Smiles

OC(=O)Cc1cc2c(OCO2)cc1

InChI

InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11)

Property Name	Value
Molecular Formula	C9H8O4
Molecular Weight	180.04
AlogP	1.04
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	55.76
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H8O4

Molecular Weight

180.04

AlogP

1.04

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

55.76

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	2861-28-1
NORMAN SUSDAT
FDA SRS	V73F6586V4
PubChem	76115
ChemSpider	68601.0

Resources

Reference

CAS NUMBER

2861-28-1

NORMAN SUSDAT

FDA SRS

V73F6586V4

PubChem

76115

ChemSpider

68601.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

BENZO-1,3-DIOXOLE-5-ACETIC ACID

Structure

Physicochemical Descriptors

Cross References