EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8YJ7H6AM4J
EPA CompTox	DTXSID80221736

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8YJ7H6AM4J

EPA CompTox

DTXSID80221736


InChI Key	RZHJJILZUKNEKM-UHFFFAOYSA-N
Smiles	ClC(=O)C1(CCCC1)c1ccc(Cl)cc1
InChI	InChI=1S/C12H12Cl2O/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2

InChI Key

RZHJJILZUKNEKM-UHFFFAOYSA-N

Smiles

ClC(=O)C1(CCCC1)c1ccc(Cl)cc1

InChI

InChI=1S/C12H12Cl2O/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2

Property Name	Value
Molecular Formula	C12H12Cl2O1
Molecular Weight	242.03
AlogP	3.92
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H12Cl2O1

Molecular Weight

242.03

AlogP

3.92

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	71501-44-5
NORMAN SUSDAT
FDA SRS	8YJ7H6AM4J
PubChem	2723774
ChemSpider	2005965.0

Resources

Reference

CAS NUMBER

71501-44-5

NORMAN SUSDAT

FDA SRS

8YJ7H6AM4J

PubChem

2723774

ChemSpider

2005965.0

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

1-(4-CHLOROPHENYL)CYCLOPENTANECARBONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References