| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-20 16:17:28 UTC |
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| Update Date | 2016-11-09 01:15:20 UTC |
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| Accession Number | CHEM016165 |
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| Identification |
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| Common Name | Acepyrene (3,4-dihydrocyclopenta[<i>cd</i>]pyrene) |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 3,4-Dihydrocyclopenta[CD]pyrene | Kegg | | 2,3-Acepyrene | MeSH |
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| Chemical Formula | C18H12 |
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| Average Molecular Mass | 228.294 g/mol |
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| Monoisotopic Mass | 228.094 g/mol |
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| CAS Registry Number | 25732-74-5 |
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| IUPAC Name | pentacyclo[12.3.1.0⁴,¹⁷.0⁷,¹⁶.0¹⁰,¹⁵]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaene |
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| Traditional Name | pentacyclo[12.3.1.0⁴,¹⁷.0⁷,¹⁶.0¹⁰,¹⁵]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaene |
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| SMILES | C1CC2=C3C1=CC1=CC=CC4=C1C3=C(C=C2)C=C4 |
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| InChI Identifier | InChI=1S/C18H12/c1-2-11-4-6-13-7-5-12-8-9-15-10-14(3-1)16(11)18(13)17(12)15/h1-7,10H,8-9H2 |
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| InChI Key | LEYRJZXFRUAKLV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Pyrenes |
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| Sub Class | Not Available |
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| Direct Parent | Pyrenes |
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| Alternative Parents | |
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| Substituents | - Pyrene
- Phenanthrene
- Naphthalene
- Aromatic hydrocarbon
- Polycyclic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0090000000-9c34757c860cfc775f9a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0090000000-49aa2f16b53623825f32 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-0090000000-db8c07740ff2a285d3f3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-50842ed72de9992a6717 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0090000000-50842ed72de9992a6717 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0090000000-0399689064aa42d82a48 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 615099 |
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| Kegg Compound ID | C19314 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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