EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2VJB5U8GQ4
EPA CompTox	DTXSID30168268

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2VJB5U8GQ4

EPA CompTox

DTXSID30168268


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


InChI Key	YDENRXHJQSFQKP-UHFFFAOYSA-N
Smiles	Cc1ccc(NCC#N)cc1
InChI	InChI=1S/C9H10N2/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5,11H,7H2,1H3

InChI Key

YDENRXHJQSFQKP-UHFFFAOYSA-N

Smiles

Cc1ccc(NCC#N)cc1

InChI

InChI=1S/C9H10N2/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5,11H,7H2,1H3

Property Name	Value
Molecular Formula	C9H10N2
Molecular Weight	146.08
AlogP	1.93
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	35.82
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H10N2

Molecular Weight

146.08

AlogP

1.93

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

35.82

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	16728-84-0
NORMAN SUSDAT
FDA SRS	2VJB5U8GQ4
PubChem	85581
ChemSpider	77185.0

Resources

Reference

CAS NUMBER

16728-84-0

NORMAN SUSDAT

FDA SRS

2VJB5U8GQ4

PubChem

85581

ChemSpider

77185.0


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).

((4-METHYLPHENYL)AMINO)ACETONITRILE

Structure

Physicochemical Descriptors

Cross References