EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R6L9KGM45M
EPA CompTox	DTXSID6066949

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R6L9KGM45M

EPA CompTox

DTXSID6066949


InChI Key	UIDDPPKZYZTEGS-UHFFFAOYSA-N
Smiles	CCc1nc(C)cn1CCC#N
InChI	InChI=1S/C9H13N3/c1-3-9-11-8(2)7-12(9)6-4-5-10/h7H,3-4,6H2,1-2H3

InChI Key

UIDDPPKZYZTEGS-UHFFFAOYSA-N

Smiles

CCc1nc(C)cn1CCC#N

InChI

InChI=1S/C9H13N3/c1-3-9-11-8(2)7-12(9)6-4-5-10/h7H,3-4,6H2,1-2H3

Property Name	Value
Molecular Formula	C9H13N3
Molecular Weight	163.11
AlogP	1.67
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	41.61
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H13N3

Molecular Weight

163.11

AlogP

1.67

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

41.61

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	23996-25-0
NORMAN SUSDAT
FDA SRS	R6L9KGM45M
PubChem	90327
ChemSpider	81548.0

Resources

Reference

CAS NUMBER

23996-25-0

NORMAN SUSDAT

FDA SRS

R6L9KGM45M

PubChem

90327

ChemSpider

81548.0

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

1H-IMIDAZOLE-1-PROPANENITRILE, 2-ETHYL-4-METHYL-

Structure

Physicochemical Descriptors

Cross References