EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0068280

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0068280


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


InChI Key	ZGOWXOZNUNZPAV-UHFFFAOYSA-N
Smiles	CCCCCCCc1ccc(cc1)c1ccc(cc1)C#N
InChI	InChI=1S/C20H23N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h8-15H,2-7H2,1H3

InChI Key

ZGOWXOZNUNZPAV-UHFFFAOYSA-N

Smiles

CCCCCCCc1ccc(cc1)c1ccc(cc1)C#N

InChI

InChI=1S/C20H23N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h8-15H,2-7H2,1H3

Property Name	Value
Molecular Formula	C20H23N1
Molecular Weight	277.18
AlogP	5.74
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	23.79
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H23N1

Molecular Weight

277.18

AlogP

5.74

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

7.0

Polar Surface Area

23.79

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	41122-71-8
NORMAN SUSDAT
PubChem	170468
ChemSpider	149039.0

Resources

Reference

CAS NUMBER

41122-71-8

NORMAN SUSDAT

PubChem

170468

ChemSpider

149039.0


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).

[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-HEPTYL-

Structure

Physicochemical Descriptors

Cross References