General Information

MaintermPEG BIS(CHLOROHYDRIN) ETHER
CAS Reg.No.(or other ID)37569-89-4
Regnum 175.300

From www.fda.gov

Computed Descriptors

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2D Structure
CID83116
IUPAC Name1-chloro-3-[2-(3-chloro-2-hydroxypropoxy)ethoxy]propan-2-ol
InChIInChI=1S/C8H16Cl2O4/c9-3-7(11)5-13-1-2-14-6-8(12)4-10/h7-8,11-12H,1-6H2
InChI KeyMEBAOCKWPXDTDB-UHFFFAOYSA-N
Canonical SMILESC(COCC(CCl)O)OCC(CCl)O
Molecular FormulaC8H16Cl2O4

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight247.112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Complexity112.0
CACTVS Substructure Key Fingerprint A A A D c e B w O A A 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 A A A C B e g g E I A A A A A B g A A A A A A A A A A A A A A A A A A A A A A A w A B E A A A A A A C A A A A A A A D 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 Area58.9
Monoisotopic Mass246.043
Exact Mass246.043
XLogP3None
XLogP3-AA-0.1
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count14
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8178
Human Intestinal AbsorptionHIA+0.9210
Caco-2 PermeabilityCaco2-0.5856
P-glycoprotein SubstrateNon-substrate0.5760
P-glycoprotein InhibitorNon-inhibitor0.8715
Inhibitor0.5517
Renal Organic Cation TransporterNon-inhibitor0.8337
Distribution
Subcellular localizationMitochondria0.8348
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8412
CYP450 2D6 SubstrateNon-substrate0.8706
CYP450 3A4 SubstrateNon-substrate0.6375
CYP450 1A2 InhibitorNon-inhibitor0.8746
CYP450 2C9 InhibitorNon-inhibitor0.8662
CYP450 2D6 InhibitorNon-inhibitor0.9441
CYP450 2C19 InhibitorNon-inhibitor0.7936
CYP450 3A4 InhibitorNon-inhibitor0.9312
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9103
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8172
Non-inhibitor0.7956
AMES ToxicityAMES toxic0.7674
CarcinogensNon-carcinogens0.6370
Fish ToxicityLow FHMT0.7652
Tetrahymena Pyriformis ToxicityHigh TPT0.8838
Honey Bee ToxicityHigh HBT0.6669
BiodegradationNot ready biodegradable0.6454
Acute Oral ToxicityIII0.8131
Carcinogenicity (Three-class)Non-required0.5748

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-0.8812LogS
Caco-2 Permeability0.5398LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.0777LD50, mol/kg
Fish Toxicity3.4330pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0260pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganohalogen compounds
ClassHalohydrins
SubclassChlorohydrins
Intermediate Tree NodesNot available
Direct ParentChlorohydrins
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsSecondary alcohol - Chlorohydrin - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Alkyl halide - Alkyl chloride - Alcohol - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.

From ClassyFire