EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID20561926

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID20561926


InChI Key	PCEIEQLJYDMRFZ-UHFFFAOYSA-N
Smiles	Cl.NC1(CC1)C#N
InChI	InChI=1S/C4H6N2/c5-3-4(6)1-2-4/h1-2,6H2

InChI Key

PCEIEQLJYDMRFZ-UHFFFAOYSA-N

Smiles

Cl.NC1(CC1)C#N

InChI

InChI=1S/C4H6N2/c5-3-4(6)1-2-4/h1-2,6H2

Property Name	Value
Molecular Formula	C4H6N2
Molecular Weight	82.05
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	49.81
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C4H6N2

Molecular Weight

82.05

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

49.81

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	127946-77-4
NORMAN SUSDAT
PubChem	14586363
ChemSpider	14277805.0

Resources

Reference

CAS NUMBER

127946-77-4

NORMAN SUSDAT

PubChem

14586363

ChemSpider

14277805.0

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

1-AMINOCYCLOPROPANE-1-CARBONITRILE--HYDROGEN CHLORIDE (1/1)

Structure

Physicochemical Descriptors

Cross References