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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


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
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H21Cl1O1

Molecular Weight

228.13

AlogP

4.08

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Molecular species

None

Aromatic Rings

0.0

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


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(1-CHLOROCYCLOHEXYL) CYCLOHEXYL KETONE

Structure

Physicochemical Descriptors

Cross References