1,3-Bis(Isocyanatomethyl)Benzene
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | 1,3-Bis(Isocyanatomethyl)Benzene(F10930) |
| 2D Structure | |
| FRCD ID | F10930 |
| CAS Number | 3634-83-1 |
| PubChem CID | 19262 |
| Formula | C10H8N2O2 |
| IUPAC Name | 1,3-bis(isocyanatomethyl)benzene |
| InChI Key | RTTZISZSHSCFRH-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2 |
| Canonical SMILES | C1=CC(=CC(=C1)CN=C=O)CN=C=O |
| Isomeric SMILES | C1=CC(=CC(=C1)CN=C=O)CN=C=O |
| Wikipedia | 1,3-Bis(Isocyanatomethyl)Benzene |
| Synonyms |
m-Xylylene diisocyanate
1,3-Bis(isocyanatomethyl)benzene
3634-83-1
Takenate
m-Xylene diisocyanate
Takenate 500
M-Xdi
m-Xylidene diisocyanate
m-Xylylendiisokyanat
Benzene, 1,3-bis(isocyanatomethyl)-
|
| Classifies |
Food Additive
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 188.186 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 239 |
| Monoisotopic Mass | 188.059 |
| Exact Mass | 188.059 |
| XLogP | 3.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9827 |
| Human Intestinal Absorption | HIA+ | 0.8931 |
| Caco-2 Permeability | Caco2+ | 0.6586 |
| P-glycoprotein Substrate | Non-substrate | 0.7773 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9429 |
| Non-inhibitor | 0.8326 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5931 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8880 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8322 |
| CYP450 2D6 Substrate | Non-substrate | 0.8244 |
| CYP450 3A4 Substrate | Non-substrate | 0.7767 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6860 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8735 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9007 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8433 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7817 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8391 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9162 |
| Non-inhibitor | 0.9591 | |
| AMES Toxicity | Non AMES toxic | 0.8461 |
| Carcinogens | Non-carcinogens | 0.5304 |
| Fish Toxicity | Low FHMT | 0.6596 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9981 |
| Honey Bee Toxicity | Low HBT | 0.6543 |
| Biodegradation | Not ready biodegradable | 0.9313 |
| Acute Oral Toxicity | IV | 0.5548 |
| Carcinogenicity (Three-class) | Non-required | 0.6949 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2228 | LogS |
| Caco-2 Permeability | 1.4126 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5770 | LD50, mol/kg |
| Fish Toxicity | 1.2326 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9131 | pIGC50, ug/L |