EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4J87XDF6HE
EPA CompTox	DTXSID00195960

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4J87XDF6HE

EPA CompTox

DTXSID00195960


InChI Key	ILHLUZUMRJQEAH-UHFFFAOYSA-N
Smiles	O=C1Cc2c(CO1)cccc2
InChI	InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2

InChI Key

ILHLUZUMRJQEAH-UHFFFAOYSA-N

Smiles

O=C1Cc2c(CO1)cccc2

InChI

InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2

Property Name	Value
Molecular Formula	C9H8O2
Molecular Weight	148.05
AlogP	1.29
Hydrogen Bond Acceptor	2.0
Polar Surface Area	26.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H8O2

Molecular Weight

148.05

AlogP

1.29

Hydrogen Bond Acceptor

2.0

Polar Surface Area

26.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	4385-35-7
NORMAN SUSDAT
FDA SRS	4J87XDF6HE
PubChem	78092
ChemSpider	70470.0

Resources

Reference

CAS NUMBER

4385-35-7

NORMAN SUSDAT

FDA SRS

4J87XDF6HE

PubChem

78092

ChemSpider

70470.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,4-DIHYDRO-3H-2-BENZOPYRAN-3-ONE

Structure

Physicochemical Descriptors

Cross References