| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 02:32:56 UTC |
|---|
| Update Date | 2016-11-09 01:13:41 UTC |
|---|
| Accession Number | CHEM007927 |
|---|
| Identification |
|---|
| Common Name | Naphtho(2,3-e)pyrene |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | - IARC Carcinogens Group 3
- My Exposome Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Dibenzo[de,QR]naphthacene | Kegg |
|
|---|
| Chemical Formula | C24H14 |
|---|
| Average Molecular Mass | 302.376 g/mol |
|---|
| Monoisotopic Mass | 302.110 g/mol |
|---|
| CAS Registry Number | 193-09-9 |
|---|
| IUPAC Name | hexacyclo[10.10.2.0²,¹¹.0⁴,⁹.0¹⁶,²⁴.0¹⁹,²³]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene |
|---|
| Traditional Name | hexacyclo[10.10.2.0²,¹¹.0⁴,⁹.0¹⁶,²⁴.0¹⁹,²³]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene |
|---|
| SMILES | C1=CC=C2C=C3C4=CC=CC5=C4C4=C(C=CC=C4C3=CC2=C1)C=C5 |
|---|
| InChI Identifier | InChI=1S/C24H14/c1-2-6-18-14-22-20-10-4-8-16-12-11-15-7-3-9-19(23(15)24(16)20)21(22)13-17(18)5-1/h1-14H |
|---|
| InChI Key | SRCZXQXKBVWAFC-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Pyrenes |
|---|
| Sub Class | Benzopyrenes |
|---|
| Direct Parent | Benzopyrenes |
|---|
| Alternative Parents | |
|---|
| Substituents | - Benzo-e-pyrene
- Triphenylene
- Tetracene
- Phenanthrene
- Aromatic hydrocarbon
- Polycyclic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homopolycyclic compound
|
|---|
| Molecular Framework | Aromatic homopolycyclic compounds |
|---|
| External Descriptors | |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0009000000-c9229a0be2121f398c2d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0009000000-d4b36f60d94961008409 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-1197000000-34705ea1f5bdfaa215f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-e905ced0fddb8346edfa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0009000000-e905ced0fddb8346edfa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0039000000-467c81f71f0c076a1156 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 9129 |
|---|
| Kegg Compound ID | C19467 |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
