EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KA4O623NBV
EPA CompTox	DTXSID0027804

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KA4O623NBV

EPA CompTox

DTXSID0027804


InChI Key	JQULXIOYDDCNGR-UHFFFAOYSA-N
Smiles	CC(C)(N)C#N
InChI	InChI=1S/C4H8N2/c1-4(2,6)3-5/h6H2,1-2H3

InChI Key

JQULXIOYDDCNGR-UHFFFAOYSA-N

Smiles

CC(C)(N)C#N

InChI

InChI=1S/C4H8N2/c1-4(2,6)3-5/h6H2,1-2H3

Property Name	Value
Molecular Formula	C4H8N2
Molecular Weight	84.07
AlogP	0.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	49.81
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C4H8N2

Molecular Weight

84.07

AlogP

0.25

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

49.81

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	19355-69-2
NORMAN SUSDAT
FDA SRS	KA4O623NBV
PubChem	88022
ChemSpider	79410.0

Resources

Reference

CAS NUMBER

19355-69-2

NORMAN SUSDAT

FDA SRS

KA4O623NBV

PubChem

88022

ChemSpider

79410.0

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

2-AMINO-2-METHYLPROPIONITRILE

Structure

Physicochemical Descriptors

Cross References