EcoDrugPlus


Synonyms	Neguvon Tri-beta-chloroethylphosphate Triclofos
Status
Molecule Category	UNKNOWN
ATC	N05CM07
UNII	J712EO9048
EPA CompTox	DTXSID9023700

Synonyms

Neguvon

Tri-beta-chloroethylphosphate

Triclofos

Status

Molecule Category

UNKNOWN

ATC

N05CM07

UNII

J712EO9048

EPA CompTox

DTXSID9023700


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


InChI Key	YYQRGCZGSFRBAM-UHFFFAOYSA-N
Smiles	O=P(O)(O)OCC(Cl)(Cl)Cl
InChI	InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)

InChI Key

YYQRGCZGSFRBAM-UHFFFAOYSA-N

Smiles

O=P(O)(O)OCC(Cl)(Cl)Cl

InChI

InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)

Property Name	Value
Molecular Formula	C2H4Cl3O4P
Molecular Weight	229.38
AlogP	1.47
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	66.76
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C2H4Cl3O4P

Molecular Weight

229.38

AlogP

1.47

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

66.76

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

10.0

Resources	Reference
ChEBI	9695
ChEMBL	CHEMBL1201317
DrugBank	DB06753
DrugCentral	2735
FDA SRS	J712EO9048
KEGG	C07165
PubChem	5563
SureChEMBL	SCHEMBL125854
ZINC	ZINC000003831574

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

KEGG

PubChem

SureChEMBL

ZINC


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).

TRICLOFOS

Structure

Physicochemical Descriptors

Cross References