EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WRW3EDX5ZE
EPA CompTox	DTXSID2065044

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WRW3EDX5ZE

EPA CompTox

DTXSID2065044


InChI Key	DIELDZAPFMXAHA-UHFFFAOYSA-N
Smiles	O=C1CCCC(=C1)c1ccccc1
InChI	InChI=1S/C12H12O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2

InChI Key

DIELDZAPFMXAHA-UHFFFAOYSA-N

Smiles

O=C1CCCC(=C1)c1ccccc1

InChI

InChI=1S/C12H12O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2

Property Name	Value
Molecular Formula	C12H12O1
Molecular Weight	172.09
AlogP	2.82
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H12O1

Molecular Weight

172.09

AlogP

2.82

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	10345-87-6
NORMAN SUSDAT
FDA SRS	WRW3EDX5ZE
PubChem	82567
ChemSpider	74512.0

Resources

Reference

CAS NUMBER

10345-87-6

NORMAN SUSDAT

FDA SRS

WRW3EDX5ZE

PubChem

82567

ChemSpider

74512.0

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-CYCLOHEXEN-1-ONE, 3-PHENYL-

Structure

Physicochemical Descriptors

Cross References