EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0067058

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0067058


InChI Key	PYKCEDJHRUUDRK-UHFFFAOYSA-N
Smiles	CC(C)(C)N=NC(C)(C)C#N
InChI	InChI=1S/C8H15N3/c1-7(2,3)10-11-8(4,5)6-9/h1-5H3/b11-10+

InChI Key

PYKCEDJHRUUDRK-UHFFFAOYSA-N

Smiles

CC(C)(C)N=NC(C)(C)C#N

InChI

InChI=1S/C8H15N3/c1-7(2,3)10-11-8(4,5)6-9/h1-5H3/b11-10+

Property Name	Value
Molecular Formula	C8H15N3
Molecular Weight	153.13
AlogP	2.54
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	48.51
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H15N3

Molecular Weight

153.13

AlogP

2.54

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

48.51

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	25149-46-6
NORMAN SUSDAT
PubChem	91297
ChemSpider	82444.0

Resources

Reference

CAS NUMBER

25149-46-6

NORMAN SUSDAT

PubChem

91297

ChemSpider

82444.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

PROPANENITRILE, 2-[(1,1-DIMETHYLETHYL)AZO]-2-METHYL-

Structure

Physicochemical Descriptors

Cross References