EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XK5YRB8PTC
EPA CompTox	DTXSID50176042

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XK5YRB8PTC

EPA CompTox

DTXSID50176042


InChI Key	MQDIIJHQSUNBKA-UHFFFAOYSA-N
Smiles	CC(C)OP(=O)(CC#N)OC(C)C
InChI	InChI=1S/C8H16NO3P/c1-7(2)11-13(10,6-5-9)12-8(3)4/h7-8H,6H2,1-4H3

InChI Key

MQDIIJHQSUNBKA-UHFFFAOYSA-N

Smiles

CC(C)OP(=O)(CC#N)OC(C)C

InChI

InChI=1S/C8H16NO3P/c1-7(2)11-13(10,6-5-9)12-8(3)4/h7-8H,6H2,1-4H3

Property Name	Value
Molecular Formula	C8H16N1O3P1
Molecular Weight	205.09
AlogP	2.55
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	59.32
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H16N1O3P1

Molecular Weight

205.09

AlogP

2.55

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

59.32

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	21658-95-7
NORMAN SUSDAT
FDA SRS	XK5YRB8PTC
PubChem	88997
ChemSpider	80304.0

Resources

Reference

CAS NUMBER

21658-95-7

NORMAN SUSDAT

FDA SRS

XK5YRB8PTC

PubChem

88997

ChemSpider

80304.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

DIISOPROPYL (CYANOMETHYL)PHOSPHONATE

Structure

Physicochemical Descriptors

Cross References