EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID201001594

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID201001594


InChI Key	JPVGEFSYKNYYAU-UHFFFAOYSA-N
Smiles	ClC1=CC=C(C=C1)C2(CO)CCCC2
InChI	InChI=1/C12H15ClO/c13-11-5-3-10(4-6-11)12(9-14)7-1-2-8-12/h3-6,14H,1-2,7-9H2

InChI Key

JPVGEFSYKNYYAU-UHFFFAOYSA-N

Smiles

ClC1=CC=C(C=C1)C2(CO)CCCC2

InChI

InChI=1/C12H15ClO/c13-11-5-3-10(4-6-11)12(9-14)7-1-2-8-12/h3-6,14H,1-2,7-9H2

Property Name	Value
Molecular Formula	C12H15ClO
Molecular Weight	210.08
AlogP	3.14
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H15ClO

Molecular Weight

210.08

AlogP

3.14

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	80866-79-1
NORMAN SUSDAT
PubChem	2724017

Resources

Reference

CAS NUMBER

80866-79-1

NORMAN SUSDAT

PubChem

2724017

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-(P-CHLOROPHENYL)CYCLOPENTANEMETHANOL

Structure

Physicochemical Descriptors

Cross References