DIPHENYL-2-ETHYLHEXYL PHOSPHATE

Mainterm	DIPHENYL-2-ETHYLHEXYL PHOSPHATE
CAS Reg.No.(or other ID)	1241-94-7
Regnum	175.105 175.300 175.320 181.27

From www.fda.gov

2D Structure
CID	14716
IUPAC Name	2-ethylhexyl diphenyl phosphate
InChI	InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3
InChI Key	CGSLYBDCEGBZCG-UHFFFAOYSA-N
Canonical SMILES	CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
Molecular Formula	C20H27O4P
Wikipedia	octicizer

From Pubchem

Property Name	Property Value
Molecular Weight	362.406
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	11
Complexity	365.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 w Y A A A A A A A A A A B Q A A A G g A A A C A A D Q S g k A I y B o A A A R C A Q C B C A I A C A A A g I A A I i A A G C I g I J i K A E R K A M A A k w B E I i A e A w A A O 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	44.8
Monoisotopic Mass	362.165
Exact Mass	362.165
XLogP3	None
XLogP3-AA	6.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9600
Human Intestinal Absorption	HIA+	0.9947
Caco-2 Permeability	Caco2+	0.5974
P-glycoprotein Substrate	Substrate	0.5000
P-glycoprotein Inhibitor	Inhibitor	0.5683
P-glycoprotein Inhibitor	Non-inhibitor	0.7404
Renal Organic Cation Transporter	Non-inhibitor	0.7586
Distribution
Subcellular localization	Mitochondria	0.8222
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8084
CYP450 2D6 Substrate	Non-substrate	0.7638
CYP450 3A4 Substrate	Substrate	0.6276
CYP450 1A2 Inhibitor	Non-inhibitor	0.6431
CYP450 2C9 Inhibitor	Non-inhibitor	0.6699
CYP450 2D6 Inhibitor	Non-inhibitor	0.8695
CYP450 2C19 Inhibitor	Non-inhibitor	0.6152
CYP450 3A4 Inhibitor	Inhibitor	0.5938
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5935
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5142
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.5295
AMES Toxicity	Non AMES toxic	0.9194
Carcinogens	Non-carcinogens	0.6486
Fish Toxicity	High FHMT	0.9893
Tetrahymena Pyriformis Toxicity	High TPT	0.9977
Honey Bee Toxicity	High HBT	0.8601
Biodegradation	Not ready biodegradable	0.8250
Acute Oral Toxicity	III	0.6059
Carcinogenicity (Three-class)	Non-required	0.6514

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.5879	LogS
Caco-2 Permeability	0.6702	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8189	LD50, mol/kg
Fish Toxicity	0.1097	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.8913	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	Aryl phosphates
Direct Parent	Aryl phosphotriesters
Alternative Parents	Monoalkyl phosphates Hydrocarbon derivatives Organic oxides Organooxygen compounds Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aryl phosphotriester - Phenoxy compound - Monoalkyl phosphate - Benzenoid - Alkyl phosphate - Monocyclic benzene moiety - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl phosphotriesters. These are aryl phosphates in which the phosphate is esterified at exactly three positions.