EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AZ5DFQ2E3F
EPA CompTox	DTXSID00168891

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AZ5DFQ2E3F

EPA CompTox

DTXSID00168891


InChI Key	QVPSBOGQLOSHJR-UHFFFAOYSA-N
Smiles	Cc1cc2c(cco2)cc1
InChI	InChI=1S/C9H8O/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6H,1H3

InChI Key

QVPSBOGQLOSHJR-UHFFFAOYSA-N

Smiles

Cc1cc2c(cco2)cc1

InChI

InChI=1S/C9H8O/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6H,1H3

Property Name	Value
Molecular Formula	C9H8O1
Molecular Weight	132.06
AlogP	2.74
Hydrogen Bond Acceptor	1.0
Polar Surface Area	13.14
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H8O1

Molecular Weight

132.06

AlogP

2.74

Hydrogen Bond Acceptor

1.0

Polar Surface Area

13.14

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	17059-51-7
NORMAN SUSDAT
FDA SRS	AZ5DFQ2E3F
PubChem	86929
ChemSpider	78420.0

Resources

Reference

CAS NUMBER

17059-51-7

NORMAN SUSDAT

FDA SRS

AZ5DFQ2E3F

PubChem

86929

ChemSpider

78420.0

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-METHYLBENZOFURAN

Structure

Physicochemical Descriptors

Cross References