EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1RS284BFUI
EPA CompTox	DTXSID40166412

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1RS284BFUI

EPA CompTox

DTXSID40166412


InChI Key	OJLHWPALWODJPQ-QNWVGRARSA-N
Smiles	N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O
InChI	InChI=1S/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/t20-,21-,23+/m0/s1

InChI Key

OJLHWPALWODJPQ-QNWVGRARSA-N

Smiles

N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O

InChI

InChI=1S/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/t20-,21-,23+/m0/s1

Property Name	Value
Molecular Formula	C26H40Cl4N5O10PS
Molecular Weight	785.1
AlogP	3.38
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	25.0
Polar Surface Area	232.72
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C26H40Cl4N5O10PS

Molecular Weight

785.1

AlogP

3.38

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

25.0

Polar Surface Area

232.72

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	158382-37-7
NORMAN SUSDAT
FDA SRS	1RS284BFUI
PubChem	5312109

Resources

Reference

CAS NUMBER

158382-37-7

NORMAN SUSDAT

FDA SRS

1RS284BFUI

PubChem

5312109

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

CANFOSFAMIDE

Structure

Physicochemical Descriptors

Cross References