EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID90308749

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID90308749


InChI Key	JHUJMHKRHQPBRG-UHFFFAOYSA-N
Smiles	C1COP(=O)(NCCCl)N(CCCl)C1O
InChI	InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)

InChI Key

JHUJMHKRHQPBRG-UHFFFAOYSA-N

Smiles

C1COP(=O)(NCCCl)N(CCCl)C1O

InChI

InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)

Property Name	Value
Molecular Formula	C7H15Cl2N2O3P
Molecular Weight	276.02
AlogP	1.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	61.8
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H15Cl2N2O3P

Molecular Weight

276.02

AlogP

1.2

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

61.8

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	50892-10-9
NORMAN SUSDAT
PubChem	308171
ChemSpider	272429.0

Resources

Reference

CAS NUMBER

50892-10-9

NORMAN SUSDAT

PubChem

308171

ChemSpider

272429.0

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

CHEBI:80560 (4-HYDROXYIFOSFAMIDE)

Structure

Physicochemical Descriptors

Cross References