EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AQD7ZXJ3PR
EPA CompTox	DTXSID7060887

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AQD7ZXJ3PR

EPA CompTox

DTXSID7060887


InChI Key	JAMNHZBIQDNHMM-UHFFFAOYSA-N
Smiles	CC(C)(C)C#N
InChI	InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3

InChI Key

JAMNHZBIQDNHMM-UHFFFAOYSA-N

Smiles

CC(C)(C)C#N

InChI

InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3

Property Name	Value
Molecular Formula	C5H9N1
Molecular Weight	83.07
AlogP	1.56
Hydrogen Bond Acceptor	1.0
Polar Surface Area	23.79
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C5H9N1

Molecular Weight

83.07

AlogP

1.56

Hydrogen Bond Acceptor

1.0

Polar Surface Area

23.79

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	630-18-2
NORMAN SUSDAT
FDA SRS	AQD7ZXJ3PR
PubChem	12416
ChemSpider	11909.0

Resources

Reference

CAS NUMBER

630-18-2

NORMAN SUSDAT

FDA SRS

AQD7ZXJ3PR

PubChem

12416

ChemSpider

11909.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PROPANENITRILE, 2,2-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References