EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9PCU0P29Z3
EPA CompTox	DTXSID201031385

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9PCU0P29Z3

EPA CompTox

DTXSID201031385


InChI Key	VIIIJFZJKFXOGG-UHFFFAOYSA-N
Smiles	O=C1OC=2C=CC=CC2C=C1C
InChI	InChI=1/C10H8O2/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h2-6H,1H3

InChI Key

VIIIJFZJKFXOGG-UHFFFAOYSA-N

Smiles

O=C1OC=2C=CC=CC2C=C1C

InChI

InChI=1/C10H8O2/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h2-6H,1H3

Property Name	Value
Molecular Formula	C10H8O2
Molecular Weight	160.05
AlogP	2.1
Hydrogen Bond Acceptor	2.0
Polar Surface Area	30.21
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H8O2

Molecular Weight

160.05

AlogP

2.1

Hydrogen Bond Acceptor

2.0

Polar Surface Area

30.21

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2445-82-1
NORMAN SUSDAT
FDA SRS	9PCU0P29Z3
PubChem	17130

Resources

Reference

CAS NUMBER

2445-82-1

NORMAN SUSDAT

FDA SRS

9PCU0P29Z3

PubChem

17130

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-METHYLCOUMARIN

Structure

Physicochemical Descriptors

Cross References