EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4P4NN97Q7K
EPA CompTox	DTXSID30232670

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4P4NN97Q7K

EPA CompTox

DTXSID30232670


InChI Key	XUQRWKLGCUYTBQ-UHFFFAOYSA-N
Smiles	ClC1(CCCCC1)C(=O)C1CCCCC1
InChI	InChI=1S/C13H21ClO/c14-13(9-5-2-6-10-13)12(15)11-7-3-1-4-8-11/h11H,1-10H2

InChI Key

XUQRWKLGCUYTBQ-UHFFFAOYSA-N

Smiles

ClC1(CCCCC1)C(=O)C1CCCCC1

InChI

InChI=1S/C13H21ClO/c14-13(9-5-2-6-10-13)12(15)11-7-3-1-4-8-11/h11H,1-10H2

Property Name	Value
Molecular Formula	C13H21Cl1O1
Molecular Weight	228.13
AlogP	4.08
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

C13H21Cl1O1

Molecular Weight

228.13

AlogP

4.08

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	83803-75-2
NORMAN SUSDAT
FDA SRS	4P4NN97Q7K
PubChem	3019338
ChemSpider	2286591.0

Resources

Reference

CAS NUMBER

83803-75-2

NORMAN SUSDAT

FDA SRS

4P4NN97Q7K

PubChem

3019338

ChemSpider

2286591.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

(1-CHLOROCYCLOHEXYL) CYCLOHEXYL KETONE

Structure

Physicochemical Descriptors

Cross References