EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9891K7W47P
EPA CompTox	DTXSID0063864

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9891K7W47P

EPA CompTox

DTXSID0063864


InChI Key	VYDIMQRLNMMJBW-UHFFFAOYSA-N
Smiles	O=C(C1CCCC1)c1ccccc1
InChI	InChI=1S/C12H14O/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2

InChI Key

VYDIMQRLNMMJBW-UHFFFAOYSA-N

Smiles

O=C(C1CCCC1)c1ccccc1

InChI

InChI=1S/C12H14O/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2

Property Name	Value
Molecular Formula	C12H14O1
Molecular Weight	174.1
AlogP	3.06
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H14O1

Molecular Weight

174.1

AlogP

3.06

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5422-88-8
NORMAN SUSDAT
FDA SRS	9891K7W47P
PubChem	79464
ChemSpider	71780.0

Resources

Reference

CAS NUMBER

5422-88-8

NORMAN SUSDAT

FDA SRS

9891K7W47P

PubChem

79464

ChemSpider

71780.0

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

METHANONE, CYCLOPENTYLPHENYL-

Structure

Physicochemical Descriptors

Cross References