EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G68IT3QHT8
EPA CompTox	DTXSID1041506

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G68IT3QHT8

EPA CompTox

DTXSID1041506


InChI Key	LZUKCYHMVDGDBK-UHFFFAOYSA-N
Smiles	Oc1c(cc(Cl)cc1)C1CCCC1
InChI	InChI=1S/C11H13ClO/c12-9-5-6-11(13)10(7-9)8-3-1-2-4-8/h5-8,13H,1-4H2

InChI Key

LZUKCYHMVDGDBK-UHFFFAOYSA-N

Smiles

Oc1c(cc(Cl)cc1)C1CCCC1

InChI

InChI=1S/C11H13ClO/c12-9-5-6-11(13)10(7-9)8-3-1-2-4-8/h5-8,13H,1-4H2

Property Name	Value
Molecular Formula	C11H13Cl1O1
Molecular Weight	196.07
AlogP	3.7
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H13Cl1O1

Molecular Weight

196.07

AlogP

3.7

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	13347-42-7
NORMAN SUSDAT
FDA SRS	G68IT3QHT8
PubChem	61594
ChemSpider	55502.0

Resources

Reference

CAS NUMBER

13347-42-7

NORMAN SUSDAT

FDA SRS

G68IT3QHT8

PubChem

61594

ChemSpider

55502.0

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

4-CHLORO-2-CYCLOPENTYLPHENOL

Structure

Physicochemical Descriptors

Cross References