| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-20 16:12:34 UTC |
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| Update Date | 2016-11-09 01:15:19 UTC |
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| Accession Number | CHEM016048 |
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| Identification |
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| Common Name | Benz[<i>j</i>]aceanthrylene |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - IARC Carcinogens Group 2B
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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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| Benz(J)aceanthrylene | MeSH | | Benz(J)acephenanthrylene | MeSH | | Cholanthrylene | MeSH |
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| Chemical Formula | C20H12 |
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| Average Molecular Mass | 252.316 g/mol |
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| Monoisotopic Mass | 252.094 g/mol |
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| CAS Registry Number | 202-33-5 |
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| IUPAC Name | pentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,3,5,7,9,11,13,15,17(20),18-decaene |
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| Traditional Name | pentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,3,5,7,9,11,13,15,17(20),18-decaene |
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| SMILES | C1=CC2=C3C=CC4=CC=CC=C4C3=CC3=CC=CC1=C23 |
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| InChI Identifier | InChI=1S/C20H12/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-12H |
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| InChI Key | OSKRAISUPBTHCP-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenanthrenes and derivatives |
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| Sub Class | Not Available |
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| Direct Parent | Phenanthrenes and derivatives |
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| Alternative Parents | |
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| Substituents | - Phenanthrene
- Anthracene
- Acenaphthylene
- Aromatic hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated hydrocarbon
- Olefin
- 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 | splash10-0udi-0090000000-d8354df5bacaff92761b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0090000000-bfc49bc7c1ee11ff6b93 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-1190000000-d1e3917c318cd62d03e4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-cdd3bc05a6f85c72fa3d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-cdd3bc05a6f85c72fa3d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0090000000-919c6bda7ea9c38f9448 | 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 | 104987 |
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| Kegg Compound ID | C19195 |
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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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