| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 07:13:42 UTC |
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| Update Date | 2016-10-28 10:04:41 UTC |
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| Accession Number | CHEM020566 |
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| Identification |
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| Common Name | 2-Phenylbenzimidazole |
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| Class | Small Molecule |
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| Description | Ensulizole (INN; also known as phenylbenzimidazole sulfonic acid) is a common sunscreen agent. In 1999, the United States Food and Drug Administration regulated that the name ensulizole be used on sunscreen labels in the United States. Ensulizole is primarily a UVB protecting agent providing only minimal UVA protection. The scope of UVB is 290 to 340 nanometers whereas the UVA range is 320 to 400 nanometers. For better UVA protection, it must be paired with avobenzone, titanium dioxide, or zinc oxide; outside of the United States it can also be paired with a UV absorber of the Tinosorb or Mexoryl types. Because ensulizole is water-soluble, it has the characteristic of feeling lighter on skin. As such, it is often used in sunscreen lotions or moisturizers whose aesthetic goal is a non-greasy finish. The free acid is poorly soluble in water, so it is only used as its soluble salts. |
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| Contaminant Sources | - STOFF IDENT Compounds
- Suspected Compounds – Schymanski Project
- ToxCast & Tox21 Chemicals
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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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| 2-Phenyl-1H-benzo(D)imidazole | MeSH | | 2-Phenylbenzimidazole | MeSH |
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| Chemical Formula | C13H10N2 |
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| Average Molecular Mass | 194.237 g/mol |
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| Monoisotopic Mass | 194.084 g/mol |
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| CAS Registry Number | 716-79-0 |
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| IUPAC Name | 2-phenyl-1H-1,3-benzodiazole |
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| Traditional Name | 2-phenylbenzimidazole |
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| SMILES | N1C2=CC=CC=C2N=C1C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) |
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| InChI Key | DWYHDSLIWMUSOO-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenylbenzimidazoles. Phenylbenzimidazoles are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzimidazoles |
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| Sub Class | Phenylbenzimidazoles |
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| Direct Parent | Phenylbenzimidazoles |
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| Alternative Parents | |
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| Substituents | - Phenylbenzimidazole
- 2-phenylimidazole
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Imidazole
- Azole
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-ff30938fe0ced4db3aae | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-2bdc21e082dabf43fefb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gdl-9500000000-3fbd90f6ff36f65d9d78 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-a2491aa954a739ecdee0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-a456abbb3d3920a8476c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00ou-5900000000-94bf83b784bd53545208 | 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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| | Status | Value | Unit | Sample Location | Reference |
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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 | Ensulizole |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 12855 |
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| Kegg Compound ID | Not Available |
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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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