EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	04E4BJ9I29
EPA CompTox	DTXSID801317317

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

04E4BJ9I29

EPA CompTox

DTXSID801317317


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	HOMGKSMUEGBAAB-CQSZACIVSA-N
Smiles	C1CN(CCCl)[P@@](=O)(NCCCl)OC1
InChI	InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)/t14-/m1/s1

InChI Key

HOMGKSMUEGBAAB-CQSZACIVSA-N

Smiles

C1CN(CCCl)[P@@](=O)(NCCCl)OC1

InChI

InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)/t14-/m1/s1

Property Name	Value
Molecular Formula	C7H15Cl2N2O2P
Molecular Weight	260.02
AlogP	1.88
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	41.57
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H15Cl2N2O2P

Molecular Weight

260.02

AlogP

1.88

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

41.57

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	66849-34-1
NORMAN SUSDAT
FDA SRS	04E4BJ9I29
PubChem	9588020
ChemSpider	7862167.0

Resources

Reference

CAS NUMBER

66849-34-1

NORMAN SUSDAT

FDA SRS

04E4BJ9I29

PubChem

9588020

ChemSpider

7862167.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(+)-IFOSFAMIDE

Structure

Physicochemical Descriptors

Cross References