EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L4SG2LB3US
EPA CompTox	DTXSID40182319

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L4SG2LB3US

EPA CompTox

DTXSID40182319


InChI Key	SBZIILXFKTXDCJ-UHFFFAOYSA-N
Smiles	CCc1ccc2oc(=O)ccc2c1
InChI	InChI=1S/C11H10O2/c1-2-8-3-5-10-9(7-8)4-6-11(12)13-10/h3-7H,2H2,1H3

InChI Key

SBZIILXFKTXDCJ-UHFFFAOYSA-N

Smiles

CCc1ccc2oc(=O)ccc2c1

InChI

InChI=1S/C11H10O2/c1-2-8-3-5-10-9(7-8)4-6-11(12)13-10/h3-7H,2H2,1H3

Property Name	Value
Molecular Formula	C11H10O2
Molecular Weight	174.07
AlogP	2.36
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	30.21
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H10O2

Molecular Weight

174.07

AlogP

2.36

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

30.21

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	28045-77-4
NORMAN SUSDAT
FDA SRS	L4SG2LB3US
PubChem	96435
ChemSpider	87056.0

Resources

Reference

CAS NUMBER

28045-77-4

NORMAN SUSDAT

FDA SRS

L4SG2LB3US

PubChem

96435

ChemSpider

87056.0

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

6-ETHYLCOUMARIN

Structure

Physicochemical Descriptors

Cross References