COTTONSEED OIL, HYDROGENATED

General Information

Mainterm	COTTONSEED OIL, HYDROGENATED
CAS Reg.No.(or other ID)	68334-00-9
Regnum	177.2800 176.210

From www.fda.gov

2D Structure
CID	11146
IUPAC Name	2,3-di(octadecanoyloxy)propyl octadecanoate
InChI	InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3
InChI Key	DCXXMTOCNZCJGO-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Molecular Formula	C57H110O6
Wikipedia	glyceryl tristearate

From Pubchem

Property Name	Property Value
Molecular Weight	891.501
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	56
Complexity	886.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 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 A A A A A A A A A A A A A G g A A A A A A C B S g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A B A B I A A A A C A A A F A A A C A A G I y K 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 = =
Topological Polar Surface Area	78.9
Monoisotopic Mass	890.83
Exact Mass	890.83
XLogP3	None
XLogP3-AA	25.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	63
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

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9662
Human Intestinal Absorption	HIA+	0.9591
Caco-2 Permeability	Caco2+	0.5922
P-glycoprotein Substrate	Non-substrate	0.5892
P-glycoprotein Inhibitor	Non-inhibitor	0.5857
P-glycoprotein Inhibitor	Inhibitor	0.5921
Renal Organic Cation Transporter	Non-inhibitor	0.8750
Distribution
Subcellular localization	Mitochondria	0.8050
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9012
CYP450 2D6 Substrate	Non-substrate	0.8758
CYP450 3A4 Substrate	Non-substrate	0.5669
CYP450 1A2 Inhibitor	Non-inhibitor	0.8498
CYP450 2C9 Inhibitor	Non-inhibitor	0.8761
CYP450 2D6 Inhibitor	Non-inhibitor	0.9263
CYP450 2C19 Inhibitor	Non-inhibitor	0.7979
CYP450 3A4 Inhibitor	Non-inhibitor	0.8577
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8661
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9448
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8148
AMES Toxicity	Non AMES toxic	0.6888
Carcinogens	Carcinogens	0.5000
Fish Toxicity	High FHMT	0.9043
Tetrahymena Pyriformis Toxicity	High TPT	0.9939
Honey Bee Toxicity	High HBT	0.7213
Biodegradation	Ready biodegradable	0.8545
Acute Oral Toxicity	IV	0.6365
Carcinogenicity (Three-class)	Non-required	0.5230

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-2.6659	LogS
Caco-2 Permeability	0.6346	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3139	LD50, mol/kg
Fish Toxicity	0.8506	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8120	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Glycerolipids
Subclass	Triradylcglycerols
Intermediate Tree Nodes	Not available
Direct Parent	Triacylglycerols
Alternative Parents	Carboxylic acid esters Tricarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Triacyl-sn-glycerol - Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

From ClassyFire