EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B9UC8M32VK
EPA CompTox	DTXSID60158374

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B9UC8M32VK

EPA CompTox

DTXSID60158374


InChI Key	CCXVNJKURYRXRY-UHFFFAOYSA-N
Smiles	CC1=C(Cc2ccccc2)C(=O)CC1
InChI	InChI=1S/C13H14O/c1-10-7-8-13(14)12(10)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3

InChI Key

CCXVNJKURYRXRY-UHFFFAOYSA-N

Smiles

CC1=C(Cc2ccccc2)C(=O)CC1

InChI

InChI=1S/C13H14O/c1-10-7-8-13(14)12(10)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3

Property Name	Value
Molecular Formula	C13H14O1
Molecular Weight	186.1
AlogP	2.91
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H14O1

Molecular Weight

186.1

AlogP

2.91

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	13380-80-8
NORMAN SUSDAT
FDA SRS	B9UC8M32VK
PubChem	83392
ChemSpider	75249.0

Resources

Reference

CAS NUMBER

13380-80-8

NORMAN SUSDAT

FDA SRS

B9UC8M32VK

PubChem

83392

ChemSpider

75249.0

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-BENZYL-3-METHYLCYCLOPENT-2-EN-1-ONE

Structure

Physicochemical Descriptors

Cross References