PEG BIS(CHLOROHYDRIN) ETHER
General Information
Mainterm | PEG BIS(CHLOROHYDRIN) ETHER |
CAS Reg.No.(or other ID) | 37569-89-4 |
Regnum |
175.300 |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 83116 |
IUPAC Name | 1-chloro-3-[2-(3-chloro-2-hydroxypropoxy)ethoxy]propan-2-ol |
InChI | InChI=1S/C8H16Cl2O4/c9-3-7(11)5-13-1-2-14-6-8(12)4-10/h7-8,11-12H,1-6H2 |
InChI Key | MEBAOCKWPXDTDB-UHFFFAOYSA-N |
Canonical SMILES | C(COCC(CCl)O)OCC(CCl)O |
Molecular Formula | C8H16Cl2O4 |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 247.112 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 4 |
Rotatable Bond Count | 9 |
Complexity | 112.0 |
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 Area | 58.9 |
Monoisotopic Mass | 246.043 |
Exact Mass | 246.043 |
XLogP3 | None |
XLogP3-AA | -0.1 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 14 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 2 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Isotope Atom Count | 0 |
Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.8178 |
Human Intestinal Absorption | HIA+ | 0.9210 |
Caco-2 Permeability | Caco2- | 0.5856 |
P-glycoprotein Substrate | Non-substrate | 0.5760 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.8715 |
Inhibitor | 0.5517 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8337 |
Distribution | ||
Subcellular localization | Mitochondria | 0.8348 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8412 |
CYP450 2D6 Substrate | Non-substrate | 0.8706 |
CYP450 3A4 Substrate | Non-substrate | 0.6375 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.8746 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8662 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9441 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.7936 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9312 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9103 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8172 |
Non-inhibitor | 0.7956 | |
AMES Toxicity | AMES toxic | 0.7674 |
Carcinogens | Non-carcinogens | 0.6370 |
Fish Toxicity | Low FHMT | 0.7652 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.8838 |
Honey Bee Toxicity | High HBT | 0.6669 |
Biodegradation | Not ready biodegradable | 0.6454 |
Acute Oral Toxicity | III | 0.8131 |
Carcinogenicity (Three-class) | Non-required | 0.5748 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -0.8812 | LogS |
Caco-2 Permeability | 0.5398 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.0777 | LD50, mol/kg |
Fish Toxicity | 3.4330 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -0.0260 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Organohalogen compounds |
Class | Halohydrins |
Subclass | Chlorohydrins |
Intermediate Tree Nodes | Not available |
Direct Parent | Chlorohydrins |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Secondary alcohol - Chlorohydrin - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Alkyl halide - Alkyl chloride - Alcohol - Aliphatic acyclic compound |
Description | This 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