EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7ZX8M4JY4M
EPA CompTox	DTXSID10223167

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7ZX8M4JY4M

EPA CompTox

DTXSID10223167


InChI Key	KSNVFCJUBJUTPF-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c(C)oc2c1cc(O)cc2
InChI	InChI=1S/C12H12O4/c1-3-15-12(14)11-7(2)16-10-5-4-8(13)6-9(10)11/h4-6,13H,3H2,1-2H3

InChI Key

KSNVFCJUBJUTPF-UHFFFAOYSA-N

Smiles

CCOC(=O)c1c(C)oc2c1cc(O)cc2

InChI

InChI=1S/C12H12O4/c1-3-15-12(14)11-7(2)16-10-5-4-8(13)6-9(10)11/h4-6,13H,3H2,1-2H3

Property Name	Value
Molecular Formula	C12H12O4
Molecular Weight	220.07
AlogP	2.62
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	59.67
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H12O4

Molecular Weight

220.07

AlogP

2.62

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

59.67

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	7287-40-3
NORMAN SUSDAT
FDA SRS	7ZX8M4JY4M
PubChem	81704
ChemSpider	73722.0

Resources

Reference

CAS NUMBER

7287-40-3

NORMAN SUSDAT

FDA SRS

7ZX8M4JY4M

PubChem

81704

ChemSpider

73722.0

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

ETHYL 5-HYDROXY-2-METHYL-3-BENZOFURANCARBOXYLATE

Structure

Physicochemical Descriptors

Cross References