DIPHENYL CARBONATE
General Information
| Mainterm | DIPHENYL CARBONATE |
| CAS Reg.No.(or other ID) | 102-09-0 |
| Regnum |
177.1580 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7597 |
| IUPAC Name | diphenyl carbonate |
| InChI | InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H |
| InChI Key | ROORDVPLFPIABK-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2 |
| Molecular Formula | C13H10O3 |
| Wikipedia | diphenyl carbonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 214.22 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 193.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 w Y A A A A A A A A A A B Q A A A G g A A A A A A C A S A k A A w D o A A B A C I A C B C C A A C C A A g I A A I i A A G C I g c J i K E M R q g M i A k w B E M q A e A Q 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 | 35.5 |
| Monoisotopic Mass | 214.063 |
| Exact Mass | 214.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9399 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8280 |
| P-glycoprotein Substrate | Non-substrate | 0.7547 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8005 |
| Non-inhibitor | 0.9567 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8386 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9053 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8053 |
| CYP450 2D6 Substrate | Non-substrate | 0.8974 |
| CYP450 3A4 Substrate | Non-substrate | 0.6919 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7089 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7711 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9570 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6787 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9368 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5260 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8835 |
| Non-inhibitor | 0.9490 | |
| AMES Toxicity | Non AMES toxic | 0.9411 |
| Carcinogens | Non-carcinogens | 0.8171 |
| Fish Toxicity | High FHMT | 0.9754 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9837 |
| Honey Bee Toxicity | High HBT | 0.8843 |
| Biodegradation | Ready biodegradable | 0.6919 |
| Acute Oral Toxicity | III | 0.8360 |
| Carcinogenicity (Three-class) | Warning | 0.4707 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2251 | LogS |
| Caco-2 Permeability | 1.2066 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1240 | LD50, mol/kg |
| Fish Toxicity | -0.0179 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0623 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenoxy compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenoxy compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Carbonic acid diester - Carbonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group. |
From ClassyFire