EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZLY37K223J
EPA CompTox	DTXSID30225380

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZLY37K223J

EPA CompTox

DTXSID30225380


InChI Key	VIZPJAFCJKGFQB-UHFFFAOYSA-N
Smiles	CCCCOP(=O)(OCCCC)C(=O)N(CC)CC
InChI	InChI=1S/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3

InChI Key

VIZPJAFCJKGFQB-UHFFFAOYSA-N

Smiles

CCCCOP(=O)(OCCCC)C(=O)N(CC)CC

InChI

InChI=1S/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3

Property Name	Value
Molecular Formula	C13H28N1O4P1
Molecular Weight	293.18
AlogP	4.27
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	55.84
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H28N1O4P1

Molecular Weight

293.18

AlogP

4.27

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

55.84

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	7439-69-2
NORMAN SUSDAT
FDA SRS	ZLY37K223J
PubChem	81944
ChemSpider	73950.0

Resources

Reference

CAS NUMBER

7439-69-2

NORMAN SUSDAT

FDA SRS

ZLY37K223J

PubChem

81944

ChemSpider

73950.0

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

DIBUTYL ((DIETHYLAMINO)CARBONYL)PHOSPHONATE

Structure

Physicochemical Descriptors

Cross References