EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	99E861415L
EPA CompTox	DTXSID2022040

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

99E861415L

EPA CompTox

DTXSID2022040


InChI Key	HBEDSQVIWPRPAY-UHFFFAOYSA-N
Smiles	C1Cc2c(O1)cccc2
InChI	InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2

InChI Key

HBEDSQVIWPRPAY-UHFFFAOYSA-N

Smiles

C1Cc2c(O1)cccc2

InChI

InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2

Property Name	Value
Molecular Formula	C8H8O1
Molecular Weight	120.06
AlogP	1.62
Hydrogen Bond Acceptor	1.0
Polar Surface Area	9.23
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H8O1

Molecular Weight

120.06

AlogP

1.62

Hydrogen Bond Acceptor

1.0

Polar Surface Area

9.23

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	496-16-2
NORMAN SUSDAT
FDA SRS	99E861415L
PubChem	10329
ChemSpider	62364.0

Resources

Reference

CAS NUMBER

496-16-2

NORMAN SUSDAT

FDA SRS

99E861415L

PubChem

10329

ChemSpider

62364.0

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

2,3-DIHYDROBENZOFURAN

Structure

Physicochemical Descriptors

Cross References