EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4070667

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4070667


InChI Key	FSSXHUOFRDFPMF-UHFFFAOYSA-N
Smiles	COC(=O)Cc1c(O)cc(O)cc1
InChI	InChI=1S/C9H10O4/c1-13-9(12)4-6-2-3-7(10)5-8(6)11/h2-3,5,10-11H,4H2,1H3

InChI Key

FSSXHUOFRDFPMF-UHFFFAOYSA-N

Smiles

COC(=O)Cc1c(O)cc(O)cc1

InChI

InChI=1S/C9H10O4/c1-13-9(12)4-6-2-3-7(10)5-8(6)11/h2-3,5,10-11H,4H2,1H3

Property Name	Value
Molecular Formula	C9H10O4
Molecular Weight	182.06
AlogP	0.81
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	66.76
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H10O4

Molecular Weight

182.06

AlogP

0.81

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

66.76

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	67828-42-6
NORMAN SUSDAT
PubChem	105727
ChemSpider	95291.0

Resources

Reference

CAS NUMBER

67828-42-6

NORMAN SUSDAT

PubChem

105727

ChemSpider

95291.0

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

BENZENEACETIC ACID, 2,4-DIHYDROXY-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References