Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-21 06:20:51 UTC |
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Update Date | 2022-03-07 03:17:54 UTC |
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HMDB ID | HMDB0062438 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 9-Hydroxybenzo[a]pyrene |
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Description | pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),10,12(20),13,15,17-decaen-4-ol 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. pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),10,12(20),13,15,17-decaen-4-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C=C1 InChI=1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H |
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Synonyms | Value | Source |
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benzo[Def]chrysen-9-ol | ChEMBL, HMDB | 9-hydroxybenzo(a)Pyrene, 3H-labeled | HMDB |
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Chemical Formula | C20H12O |
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Average Molecular Weight | 268.315 |
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Monoisotopic Molecular Weight | 268.088815006 |
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IUPAC Name | pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9(19),10,12(20),13,15,17-decaen-4-ol |
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Traditional Name | pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9(19),10,12(20),13,15,17-decaen-4-ol |
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CAS Registry Number | 17573-21-6 |
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SMILES | OC1=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C=C1 |
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InChI Identifier | InChI=1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H |
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InChI Key | OBBBXCAFTKLFGZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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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 | Benzopyrenes |
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Direct Parent | Benzopyrenes |
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Alternative Parents | |
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Substituents | - Benzo-a-pyrene
- Chrysene
- Phenanthrol
- Phenanthrene
- Anthracene
- 2-naphthol
- 1-hydroxy-2-unsubstituted benzenoid
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 1.9e-05 g/l | ALOGPS | LogP | 6.03 | ALOGPS |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
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