EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8JG2OH2M57
EPA CompTox	DTXSID40185502

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8JG2OH2M57

EPA CompTox

DTXSID40185502


InChI Key	BMHMKWXYXFBWMI-UHFFFAOYSA-N
Smiles	CC(=O)c1cc2c(OCO2)cc1
InChI	InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3

InChI Key

BMHMKWXYXFBWMI-UHFFFAOYSA-N

Smiles

CC(=O)c1cc2c(OCO2)cc1

InChI

InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3

Property Name	Value
Molecular Formula	C9H8O3
Molecular Weight	164.05
AlogP	1.62
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	35.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H8O3

Molecular Weight

164.05

AlogP

1.62

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

35.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	3162-29-6
NORMAN SUSDAT
FDA SRS	8JG2OH2M57
PubChem	76622
ChemSpider	69086.0

Resources

Reference

CAS NUMBER

3162-29-6

NORMAN SUSDAT

FDA SRS

8JG2OH2M57

PubChem

76622

ChemSpider

69086.0

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...

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Last update: Monday, 3 November 2025

1-(1,3-BENZODIOXOL-5-YL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References