EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9XG5332XHD
EPA CompTox	DTXSID2062903

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9XG5332XHD

EPA CompTox

DTXSID2062903


InChI Key	VFBYWNSASHHPPA-UHFFFAOYSA-N
Smiles	COC(=O)c1ccc(OCCO)cc1
InChI	InChI=1S/C10H12O4/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11/h2-5,11H,6-7H2,1H3

InChI Key

VFBYWNSASHHPPA-UHFFFAOYSA-N

Smiles

COC(=O)c1ccc(OCCO)cc1

InChI

InChI=1S/C10H12O4/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11/h2-5,11H,6-7H2,1H3

Property Name	Value
Molecular Formula	C10H12O4
Molecular Weight	196.07
AlogP	0.84
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	55.76
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H12O4

Molecular Weight

196.07

AlogP

0.84

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

55.76

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	3204-73-7
NORMAN SUSDAT
FDA SRS	9XG5332XHD
PubChem	76670
ChemSpider	69132.0

Resources

Reference

CAS NUMBER

3204-73-7

NORMAN SUSDAT

FDA SRS

9XG5332XHD

PubChem

76670

ChemSpider

69132.0

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

BENZOIC ACID, 4-(2-HYDROXYETHOXY)-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References