1,2-Dichloropropane
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Basic Info
| Common Name | 1,2-Dichloropropane(F05930) |
| 2D Structure | |
| FRCD ID | F05930 |
| CAS Number | 78-87-5 |
| PubChem CID | 6564 |
| Formula | C3H6Cl2 |
| IUPAC Name | 1,2-dichloropropane |
| InChI Key | KNKRKFALVUDBJE-UHFFFAOYSA-N |
| InChI | InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3 |
| Canonical SMILES | CC(CCl)Cl |
| Isomeric SMILES | CC(CCl)Cl |
| Synonyms |
1,2-DICHLOROPROPANE
78-87-5
Propylene dichloride
Propane, 1,2-dichloro-
Propylene chloride
Dwuchloropropan
Bichlorure de propylene
RCRA waste number U083
NCI-C55141
Caswell No. 324
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organohalogen compounds |
| Class | Organochlorides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organochlorides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrocarbon derivative - Organochloride - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.981 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 20.9 |
| Monoisotopic Mass | 111.985 |
| Exact Mass | 111.985 |
| XLogP | 1.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9900 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.7285 |
| P-glycoprotein Substrate | Non-substrate | 0.8487 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9726 |
| Non-inhibitor | 0.9264 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8737 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4727 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7779 |
| CYP450 2D6 Substrate | Non-substrate | 0.6807 |
| CYP450 3A4 Substrate | Non-substrate | 0.6912 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6188 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8841 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9293 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7539 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9339 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8786 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9478 |
| Non-inhibitor | 0.9259 | |
| AMES Toxicity | AMES toxic | 0.9102 |
| Carcinogens | Carcinogens | 0.8231 |
| Fish Toxicity | High FHMT | 0.7499 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8763 |
| Honey Bee Toxicity | High HBT | 0.8115 |
| Biodegradation | Not ready biodegradable | 0.7807 |
| Acute Oral Toxicity | III | 0.8375 |
| Carcinogenicity (Three-class) | Non-required | 0.6930 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6628 | LogS |
| Caco-2 Permeability | 1.5060 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9326 | LD50, mol/kg |
| Fish Toxicity | 1.9796 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3899 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Mineral Waters | Japan | 0.04 ppm |