EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F7P4K7ULM7
EPA CompTox	DTXSID1064536

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F7P4K7ULM7

EPA CompTox

DTXSID1064536


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


InChI Key	OYEXEQFKIPJKJK-UHFFFAOYSA-N
Smiles	N#CCC1=CCCCC1
InChI	InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-6H2

InChI Key

OYEXEQFKIPJKJK-UHFFFAOYSA-N

Smiles

N#CCC1=CCCCC1

InChI

InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-6H2

Property Name	Value
Molecular Formula	C8H11N1
Molecular Weight	121.09
AlogP	2.4
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	9.0

Property Name

Value

Molecular Formula

C8H11N1

Molecular Weight

121.09

AlogP

2.4

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

9.0

Resources	Reference
CAS NUMBER	6975-71-9
NORMAN SUSDAT
FDA SRS	F7P4K7ULM7
PubChem	81461
ChemSpider	73504.0

Resources

Reference

CAS NUMBER

6975-71-9

NORMAN SUSDAT

FDA SRS

F7P4K7ULM7

PubChem

81461

ChemSpider

73504.0


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

Structure

Physicochemical Descriptors

Cross References