CARBETHOXYMETHYL DIETHYL PHOSPHONATE

Mainterm	CARBETHOXYMETHYL DIETHYL PHOSPHONATE
CAS Reg.No.(or other ID)	867-13-0
Regnum	178.2010

From www.fda.gov

2D Structure
CID	13345
IUPAC Name	ethyl 2-diethoxyphosphorylacetate
InChI	InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3
InChI Key	GGUBFICZYGKNTD-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)CP(=O)(OCC)OCC
Molecular Formula	C8H17O5P
Wikipedia	triethyl phosphonoacetate

From Pubchem

Property Name	Property Value
Molecular Weight	224.193
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Complexity	206.0
CACTVS Substructure Key Fingerprint	A A A D c e B w O A I 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 G g g A A C A A A A C o g A I C C A A A B R A I Q A C Q C I 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 C 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	61.8
Monoisotopic Mass	224.081
Exact Mass	224.081
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9617
Human Intestinal Absorption	HIA+	0.8438
Caco-2 Permeability	Caco2-	0.5669
P-glycoprotein Substrate	Non-substrate	0.7486
P-glycoprotein Inhibitor	Non-inhibitor	0.7727
P-glycoprotein Inhibitor	Non-inhibitor	0.9168
Renal Organic Cation Transporter	Non-inhibitor	0.9406
Distribution
Subcellular localization	Mitochondria	0.7858
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8915
CYP450 2D6 Substrate	Non-substrate	0.8868
CYP450 3A4 Substrate	Non-substrate	0.6015
CYP450 1A2 Inhibitor	Non-inhibitor	0.8948
CYP450 2C9 Inhibitor	Non-inhibitor	0.8947
CYP450 2D6 Inhibitor	Non-inhibitor	0.9146
CYP450 2C19 Inhibitor	Non-inhibitor	0.8454
CYP450 3A4 Inhibitor	Non-inhibitor	0.9046
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9114
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8611
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9101
AMES Toxicity	Non AMES toxic	0.8925
Carcinogens	Carcinogens	0.7214
Fish Toxicity	High FHMT	0.9024
Tetrahymena Pyriformis Toxicity	High TPT	0.9182
Honey Bee Toxicity	High HBT	0.8361
Biodegradation	Not ready biodegradable	0.6993
Acute Oral Toxicity	I	0.4248
Carcinogenicity (Three-class)	Non-required	0.6032

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5585	LogS
Caco-2 Permeability	0.0014	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4941	LD50, mol/kg
Fish Toxicity	1.4594	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0704	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic phosphonic acids and derivatives
Subclass	Phosphonic acid diesters
Intermediate Tree Nodes	Not available
Direct Parent	Dialkyl alkylphosphonates
Alternative Parents	Organopnictogen compounds Carboxylic acid esters Monocarboxylic acids and derivatives Phosphonic acid esters Hydrocarbon derivatives Organic oxides Carbonyl compounds Organophosphorus compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dialkyl alkylphosphonate - Phosphonic acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dialkyl alkylphosphonates. These are compounds containing a phosphonic acid that is diesterified with alkyl groups, and the phosphorus atom is also directly attached to an alkyl group.