EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EWW1JFM977
EPA CompTox	DTXSID90884593

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EWW1JFM977

EPA CompTox

DTXSID90884593


InChI Key	VUVQBYIJRDUVHT-UHFFFAOYSA-N
Smiles	CC1CCC2=C(C)C(=O)OC2C1
InChI	InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3

InChI Key

VUVQBYIJRDUVHT-UHFFFAOYSA-N

Smiles

CC1CCC2=C(C)C(=O)OC2C1

InChI

InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3

Property Name	Value
Molecular Formula	C10H14O2
Molecular Weight	166.1
AlogP	2.05
Hydrogen Bond Acceptor	2.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H14O2

Molecular Weight

166.1

AlogP

2.05

Hydrogen Bond Acceptor

2.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	13341-72-5
NORMAN SUSDAT
FDA SRS	EWW1JFM977
PubChem	94349
ChemSpider	85151.0

Resources

Reference

CAS NUMBER

13341-72-5

NORMAN SUSDAT

FDA SRS

EWW1JFM977

PubChem

94349

ChemSpider

85151.0

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

2(4H)-BENZOFURANONE, 5,6,7,7A-TETRAHYDRO-3,6-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References