EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7428H4566N
EPA CompTox	DTXSID80238243

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7428H4566N

EPA CompTox

DTXSID80238243


InChI Key	OVTPOHDQDJTAEF-UHFFFAOYSA-N
Smiles	OC1(CCCC1)C(=O)c1c(Cl)cccc1
InChI	InChI=1S/C12H13ClO2/c13-10-6-2-1-5-9(10)11(14)12(15)7-3-4-8-12/h1-2,5-6,15H,3-4,7-8H2

InChI Key

OVTPOHDQDJTAEF-UHFFFAOYSA-N

Smiles

OC1(CCCC1)C(=O)c1c(Cl)cccc1

InChI

InChI=1S/C12H13ClO2/c13-10-6-2-1-5-9(10)11(14)12(15)7-3-4-8-12/h1-2,5-6,15H,3-4,7-8H2

Property Name	Value
Molecular Formula	C12H13Cl1O2
Molecular Weight	224.06
AlogP	2.83
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H13Cl1O2

Molecular Weight

224.06

AlogP

2.83

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	90717-17-2
NORMAN SUSDAT
FDA SRS	7428H4566N
PubChem	827018
ChemSpider	722330.0

Resources

Reference

CAS NUMBER

90717-17-2

NORMAN SUSDAT

FDA SRS

7428H4566N

PubChem

827018

ChemSpider

722330.0

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

(2-CHLOROPHENYL) (1-HYDROXYCYCLOPENTYL) KETONE

Structure

Physicochemical Descriptors

Cross References