STYRENE OXIDE
General Information
| Mainterm | STYRENE OXIDE |
| CAS Reg.No.(or other ID) | 96-09-3 |
| Regnum |
175.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7276 |
| IUPAC Name | 2-phenyloxirane |
| InChI | InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2 |
| InChI Key | AWMVMTVKBNGEAK-UHFFFAOYSA-N |
| Canonical SMILES | C1C(O1)C2=CC=CC=C2 |
| Molecular Formula | C8H8O |
| Wikipedia | styrene oxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.151 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 94.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I A A A A A A A A A A A A A A A E g A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A A A A A D B S g m A I w A I A A B A C A A i B C A A A C A A A g A A A I i A A A C I g I J i K A M R i A M A A k w A E I q A e A w K A 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 = = |
| Topological Polar Surface Area | 12.5 |
| Monoisotopic Mass | 120.058 |
| Exact Mass | 120.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9735 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7899 |
| P-glycoprotein Substrate | Non-substrate | 0.8055 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9671 |
| Non-inhibitor | 0.9578 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8499 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6880 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8176 |
| CYP450 2D6 Substrate | Non-substrate | 0.9055 |
| CYP450 3A4 Substrate | Non-substrate | 0.7672 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7229 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9463 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5337 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9872 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5403 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9553 |
| Non-inhibitor | 0.9550 | |
| AMES Toxicity | AMES toxic | 0.9106 |
| Carcinogens | Non-carcinogens | 0.6520 |
| Fish Toxicity | Low FHMT | 0.6350 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9359 |
| Honey Bee Toxicity | High HBT | 0.7306 |
| Biodegradation | Ready biodegradable | 0.7562 |
| Acute Oral Toxicity | III | 0.8405 |
| Carcinogenicity (Three-class) | Warning | 0.5196 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5376 | LogS |
| Caco-2 Permeability | 1.9860 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8104 | LD50, mol/kg |
| Fish Toxicity | 1.9587 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0966 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| 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 heteromonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Oxacycle - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic 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. |
From ClassyFire