EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AE4DYL9333
EPA CompTox	DTXSID80239452

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AE4DYL9333

EPA CompTox

DTXSID80239452


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


InChI Key	ZHFURHRJUWYDKG-UHFFFAOYSA-N
Smiles	N#CC1(CC1)c1ccccc1
InChI	InChI=1S/C10H9N/c11-8-10(6-7-10)9-4-2-1-3-5-9/h1-5H,6-7H2

InChI Key

ZHFURHRJUWYDKG-UHFFFAOYSA-N

Smiles

N#CC1(CC1)c1ccccc1

InChI

InChI=1S/C10H9N/c11-8-10(6-7-10)9-4-2-1-3-5-9/h1-5H,6-7H2

Property Name	Value
Molecular Formula	C10H9N1
Molecular Weight	143.07
AlogP	2.24
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	1.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H9N1

Molecular Weight

143.07

AlogP

2.24

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

1.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	935-44-4
NORMAN SUSDAT
FDA SRS	AE4DYL9333
PubChem	70288
ChemSpider	59555.0

Resources

Reference

CAS NUMBER

935-44-4

NORMAN SUSDAT

FDA SRS

AE4DYL9333

PubChem

70288

ChemSpider

59555.0


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-PHENYLCYCLOPROPANECARBONITRILE

Structure

Physicochemical Descriptors

Cross References