EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HXK37M9WGF
EPA CompTox	DTXSID3069196

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HXK37M9WGF

EPA CompTox

DTXSID3069196


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


InChI Key	UYIKUHRHWRRKCH-UHFFFAOYSA-N
Smiles	CC1=C(CC#N)C(C)(C)CCC1
InChI	InChI=1S/C11H17N/c1-9-5-4-7-11(2,3)10(9)6-8-12/h4-7H2,1-3H3

InChI Key

UYIKUHRHWRRKCH-UHFFFAOYSA-N

Smiles

CC1=C(CC#N)C(C)(C)CCC1

InChI

InChI=1S/C11H17N/c1-9-5-4-7-11(2,3)10(9)6-8-12/h4-7H2,1-3H3

Property Name	Value
Molecular Formula	C11H17N1
Molecular Weight	163.14
AlogP	3.43
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	23.79
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H17N1

Molecular Weight

163.14

AlogP

3.43

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	57576-15-5
NORMAN SUSDAT
FDA SRS	HXK37M9WGF
PubChem	93724
ChemSpider	84600.0

Resources

Reference

CAS NUMBER

57576-15-5

NORMAN SUSDAT

FDA SRS

HXK37M9WGF

PubChem

93724

ChemSpider

84600.0


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-CYCLOHEXENE-1-ACETONITRILE, 2,6,6-TRIMETHYL-

Structure

Physicochemical Descriptors

Cross References