EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60889055

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60889055


InChI Key	FVJMPOQOCYFLLM-UHFFFAOYSA-N
Smiles	CCCCOP(C)(=O)CCC(OC(C)=O)C#N
InChI	InChI=1S/C11H20NO4P/c1-4-5-7-15-17(3,14)8-6-11(9-12)16-10(2)13/h11H,4-8H2,1-3H3

InChI Key

FVJMPOQOCYFLLM-UHFFFAOYSA-N

Smiles

CCCCOP(C)(=O)CCC(OC(C)=O)C#N

InChI

InChI=1S/C11H20NO4P/c1-4-5-7-15-17(3,14)8-6-11(9-12)16-10(2)13/h11H,4-8H2,1-3H3

Property Name	Value
Molecular Formula	C11H20N1O4P1
Molecular Weight	261.11
AlogP	2.56
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	76.39
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H20N1O4P1

Molecular Weight

261.11

AlogP

2.56

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

76.39

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	167004-78-6
NORMAN SUSDAT
PubChem	44145865
ChemSpider	23350018.0

Resources

Reference

CAS NUMBER

167004-78-6

NORMAN SUSDAT

PubChem

44145865

ChemSpider

23350018.0

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

PHOSPHINIC ACID, P-[3-(ACETYLOXY)-3-CYANOPROPYL]-P-METHYL-, BUTYL ESTER

Structure

Physicochemical Descriptors

Cross References