EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BC6YN2Z9G4
EPA CompTox	DTXSID5069201

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BC6YN2Z9G4

EPA CompTox

DTXSID5069201


InChI Key	XVSYIVUDNMSUGE-UHFFFAOYSA-N
Smiles	CCOC(=O)C(=O)c1c(O)cc(O)cc1
InChI	InChI=1S/C10H10O5/c1-2-15-10(14)9(13)7-4-3-6(11)5-8(7)12/h3-5,11-12H,2H2,1H3

InChI Key

XVSYIVUDNMSUGE-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C10H10O5/c1-2-15-10(14)9(13)7-4-3-6(11)5-8(7)12/h3-5,11-12H,2H2,1H3

Property Name	Value
Molecular Formula	C10H10O5
Molecular Weight	210.05
AlogP	0.84
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	83.83
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H10O5

Molecular Weight

210.05

AlogP

0.84

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

83.83

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	57764-54-2
NORMAN SUSDAT
FDA SRS	BC6YN2Z9G4
PubChem	93792
ChemSpider	84657.0

Resources

Reference

CAS NUMBER

57764-54-2

NORMAN SUSDAT

FDA SRS

BC6YN2Z9G4

PubChem

93792

ChemSpider

84657.0

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-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References