EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9D8PWN92ZC
EPA CompTox	DTXSID9070662

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9D8PWN92ZC

EPA CompTox

DTXSID9070662


InChI Key	DTTXYTFSERGEPB-UHFFFAOYSA-N
Smiles	COC(=O)C(=O)c1c(O)cc(O)cc1
InChI	InChI=1S/C9H8O5/c1-14-9(13)8(12)6-3-2-5(10)4-7(6)11/h2-4,10-11H,1H3

InChI Key

DTTXYTFSERGEPB-UHFFFAOYSA-N

Smiles

COC(=O)C(=O)c1c(O)cc(O)cc1

InChI

InChI=1S/C9H8O5/c1-14-9(13)8(12)6-3-2-5(10)4-7(6)11/h2-4,10-11H,1H3

Property Name	Value
Molecular Formula	C9H8O5
Molecular Weight	196.04
AlogP	0.45
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	83.83
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H8O5

Molecular Weight

196.04

AlogP

0.45

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

83.83

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	67828-37-9
NORMAN SUSDAT
FDA SRS	9D8PWN92ZC
PubChem	105721
ChemSpider	96152.0

Resources

Reference

CAS NUMBER

67828-37-9

NORMAN SUSDAT

FDA SRS

9D8PWN92ZC

PubChem

105721

ChemSpider

96152.0

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-.ALPHA.-OXO-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References