EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C83JB99YXU
EPA CompTox	DTXSID90228498

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C83JB99YXU

EPA CompTox

DTXSID90228498


InChI Key	SEZJXKVZYMQFCZ-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)C(=O)NCCCCCCCl
InChI	InChI=1S/C11H23ClNO4P/c1-3-16-18(15,17-4-2)11(14)13-10-8-6-5-7-9-12/h3-10H2,1-2H3,(H,13,14)

InChI Key

SEZJXKVZYMQFCZ-UHFFFAOYSA-N

Smiles

CCOP(=O)(OCC)C(=O)NCCCCCCCl

InChI

InChI=1S/C11H23ClNO4P/c1-3-16-18(15,17-4-2)11(14)13-10-8-6-5-7-9-12/h3-10H2,1-2H3,(H,13,14)

Property Name	Value
Molecular Formula	C11H23Cl1N1O4P1
Molecular Weight	299.11
AlogP	3.97
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	68.12
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H23Cl1N1O4P1

Molecular Weight

299.11

AlogP

3.97

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

68.12

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	77889-87-3
NORMAN SUSDAT
FDA SRS	C83JB99YXU
PubChem	44152222
ChemSpider	21163219.0

Resources

Reference

CAS NUMBER

77889-87-3

NORMAN SUSDAT

FDA SRS

C83JB99YXU

PubChem

44152222

ChemSpider

21163219.0

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

DIETHYL (((6-CHLOROHEXYL)AMINO)CARBONYL)PHOSPHONATE

Structure

Physicochemical Descriptors

Cross References