EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	846HYB5W2B
EPA CompTox	DTXSID2063268

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

846HYB5W2B

EPA CompTox

DTXSID2063268


InChI Key	CHZAMJVESILJGH-UHFFFAOYSA-N
Smiles	N#CCCP(CCC#N)CCC#N
InChI	InChI=1S/C9H12N3P/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2

InChI Key

CHZAMJVESILJGH-UHFFFAOYSA-N

Smiles

N#CCCP(CCC#N)CCC#N

InChI

InChI=1S/C9H12N3P/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2

Property Name	Value
Molecular Formula	C9H12N3P1
Molecular Weight	193.08
AlogP	2.21
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	71.37
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H12N3P1

Molecular Weight

193.08

AlogP

2.21

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

71.37

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	4023-53-4
NORMAN SUSDAT
FDA SRS	846HYB5W2B
PubChem	77639
ChemSpider	70043.0

Resources

Reference

CAS NUMBER

4023-53-4

NORMAN SUSDAT

FDA SRS

846HYB5W2B

PubChem

77639

ChemSpider

70043.0

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, 3,3',3''-PHOSPHINIDYNETRIS-

Structure

Physicochemical Descriptors

Cross References