TRI-BETA-CHLOROETHYLPHOSPHATE

Mainterm	TRI-BETA-CHLOROETHYLPHOSPHATE
CAS Reg.No.(or other ID)	306-52-5
Regnum	175.105

From www.fda.gov

2D Structure
CID	5563
IUPAC Name	2,2,2-trichloroethyl dihydrogen phosphate
InChI	InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)
InChI Key	YYQRGCZGSFRBAM-UHFFFAOYSA-N
Canonical SMILES	C(C(Cl)(Cl)Cl)OP(=O)(O)O
Molecular Formula	C2H4Cl3O4P
Wikipedia	triclofos

From Pubchem

Property Name	Property Value
Molecular Weight	229.374
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Complexity	147.0
CACTVS Substructure Key Fingerprint	A A A D c Y B A O A I G A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g I A C C A A A A K g g I I A A A A A A R A A Q A A A A I A A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	66.8
Monoisotopic Mass	227.891
Exact Mass	227.891
XLogP3	None
XLogP3-AA	0.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9527
Human Intestinal Absorption	HIA+	0.5718
Caco-2 Permeability	Caco2-	0.7190
P-glycoprotein Substrate	Non-substrate	0.8497
P-glycoprotein Inhibitor	Non-inhibitor	0.9540
P-glycoprotein Inhibitor	Non-inhibitor	0.9484
Renal Organic Cation Transporter	Non-inhibitor	0.9276
Distribution
Subcellular localization	Mitochondria	0.8763
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7999
CYP450 2D6 Substrate	Non-substrate	0.8522
CYP450 3A4 Substrate	Non-substrate	0.6509
CYP450 1A2 Inhibitor	Non-inhibitor	0.8908
CYP450 2C9 Inhibitor	Non-inhibitor	0.8779
CYP450 2D6 Inhibitor	Non-inhibitor	0.9264
CYP450 2C19 Inhibitor	Non-inhibitor	0.8121
CYP450 3A4 Inhibitor	Non-inhibitor	0.9467
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9495
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9459
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9078
AMES Toxicity	AMES toxic	0.5860
Carcinogens	Carcinogens	0.5816
Fish Toxicity	High FHMT	0.6537
Tetrahymena Pyriformis Toxicity	High TPT	0.8993
Honey Bee Toxicity	High HBT	0.8434
Biodegradation	Not ready biodegradable	0.9263
Acute Oral Toxicity	III	0.8168
Carcinogenicity (Three-class)	Non-required	0.5380

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5832	LogS
Caco-2 Permeability	-0.4575	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4620	LD50, mol/kg
Fish Toxicity	1.7432	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1630	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic phosphoric acids and derivatives
Subclass	Phosphate esters
Intermediate Tree Nodes	Alkyl phosphates
Direct Parent	Monoalkyl phosphates
Alternative Parents	Hydrocarbon derivatives Organic oxides Organooxygen compounds Alkyl chlorides Organochlorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Monoalkyl phosphate - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.