EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ID71XJ0D40
EPA CompTox	DTXSID10192627

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ID71XJ0D40

EPA CompTox

DTXSID10192627


InChI Key	CSPIFKKOBWYOEX-UHFFFAOYSA-N
Smiles	CC(=O)c1cc2c(oc1=O)cccc2
InChI	InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3

InChI Key

CSPIFKKOBWYOEX-UHFFFAOYSA-N

Smiles

CC(=O)c1cc2c(oc1=O)cccc2

InChI

InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3

Property Name	Value
Molecular Formula	C11H8O3
Molecular Weight	188.05
AlogP	2.0
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	47.28
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H8O3

Molecular Weight

188.05

AlogP

2.0

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

47.28

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	3949-36-8
NORMAN SUSDAT
FDA SRS	ID71XJ0D40
PubChem	77553
ChemSpider	69959.0

Resources

Reference

CAS NUMBER

3949-36-8

NORMAN SUSDAT

FDA SRS

ID71XJ0D40

PubChem

77553

ChemSpider

69959.0

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

3-ACETYLCOUMARIN

Structure

Physicochemical Descriptors

Cross References