POLY(ETHYLENE OXIDE-CO-FORMALDEHYDE-CO-4-NONYLPHENOL) PHOSPHATE

Mainterm	POLY(ETHYLENE OXIDE-CO-FORMALDEHYDE-CO-4-NONYLPHENOL) PHOSPHATE
CAS Reg.No.(or other ID)	82339-03-5
Regnum	178.3570

From www.fda.gov

2D Structure
CID	44150856
IUPAC Name	formaldehyde;4-nonylphenol;oxirane;phosphoric acid
InChI	InChI=1S/C15H24O.C2H4O.CH2O.H3O4P/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;1-2-3-1;1-2;1-5(2,3)4/h10-13,16H,2-9H2,1H3;1-2H2;1H2;(H3,1,2,3,4)
InChI Key	XHAWFJDVYFRGHR-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCC1=CC=C(C=C1)O.C=O.C1CO1.OP(=O)(O)O
Molecular Formula	C18H33O7P

From Pubchem

Property Name	Property Value
Molecular Weight	392.429
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Complexity	210.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 O A I A A A A A A A A A A A A A E g A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A C C A A D A S g m A I y B o A A B h C I Q i B C g I A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A w O A O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	128.0
Monoisotopic Mass	392.196
Exact Mass	392.196
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
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	4

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8226
Human Intestinal Absorption	HIA+	0.7499
Caco-2 Permeability	Caco2-	0.5466
P-glycoprotein Substrate	Substrate	0.6951
P-glycoprotein Inhibitor	Non-inhibitor	0.8619
P-glycoprotein Inhibitor	Non-inhibitor	0.9659
Renal Organic Cation Transporter	Non-inhibitor	0.8748
Distribution
Subcellular localization	Mitochondria	0.7653
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7327
CYP450 2D6 Substrate	Non-substrate	0.8015
CYP450 3A4 Substrate	Non-substrate	0.5392
CYP450 1A2 Inhibitor	Non-inhibitor	0.7123
CYP450 2C9 Inhibitor	Non-inhibitor	0.7601
CYP450 2D6 Inhibitor	Non-inhibitor	0.8610
CYP450 2C19 Inhibitor	Non-inhibitor	0.7114
CYP450 3A4 Inhibitor	Inhibitor	0.6468
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9335
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5632
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7442
AMES Toxicity	Non AMES toxic	0.6767
Carcinogens	Non-carcinogens	0.7673
Fish Toxicity	High FHMT	0.9941
Tetrahymena Pyriformis Toxicity	High TPT	0.9796
Honey Bee Toxicity	High HBT	0.6422
Biodegradation	Not ready biodegradable	0.6907
Acute Oral Toxicity	III	0.6412
Carcinogenicity (Three-class)	Non-required	0.6208

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2642	LogS
Caco-2 Permeability	0.1273	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5053	LD50, mol/kg
Fish Toxicity	1.0925	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0074	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	1-hydroxy-2-unsubstituted benzenoids
Intermediate Tree Nodes	Not available
Direct Parent	1-hydroxy-2-unsubstituted benzenoids
Alternative Parents	Aldehydes Benzene and substituted derivatives Hydrocarbon derivatives Organic phosphoric acids and derivatives Organic oxides Oxacyclic compounds Epoxides Dialkyl ethers
Molecular Framework	Not available
Substituents	1-hydroxy-2-unsubstituted benzenoid - Organic phosphoric acid derivative - Monocyclic benzene moiety - Oxacycle - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.