EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	39JDG776HP
EPA CompTox	DTXSID70180242

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

39JDG776HP

EPA CompTox

DTXSID70180242


InChI Key	UDFPKNSWSYBIHO-UHFFFAOYSA-N
Smiles	COc1ccc2c(C)cc(=O)oc2c1
InChI	InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3

InChI Key

UDFPKNSWSYBIHO-UHFFFAOYSA-N

Smiles

COc1ccc2c(C)cc(=O)oc2c1

InChI

InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3

Property Name	Value
Molecular Formula	C11H10O3
Molecular Weight	190.06
AlogP	2.11
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	39.44
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H10O3

Molecular Weight

190.06

AlogP

2.11

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

39.44

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2555-28-4
NORMAN SUSDAT
FDA SRS	39JDG776HP
PubChem	390807
ChemSpider	346415.0

Resources

Reference

CAS NUMBER

2555-28-4

NORMAN SUSDAT

FDA SRS

39JDG776HP

PubChem

390807

ChemSpider

346415.0

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

7-METHOXY-4-METHYLCOUMARIN

Structure

Physicochemical Descriptors

Cross References