Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 01:36:12 UTC |
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Update Date | 2021-09-26 22:58:33 UTC |
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HMDB ID | HMDB0248326 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Aminonitropyrene |
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Description | Aminonitropyrene 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. Based on a literature review a small amount of articles have been published on Aminonitropyrene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aminonitropyrene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aminonitropyrene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | NC1=C(C2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1)[N+]([O-])=O InChI=1S/C16H10N2O2/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)18(19)20/h1-8H,17H2 |
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Synonyms | Not Available |
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Chemical Formula | C16H10N2O2 |
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Average Molecular Weight | 262.268 |
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Monoisotopic Molecular Weight | 262.07422757 |
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IUPAC Name | 1-nitropyren-2-amine |
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Traditional Name | 1-nitropyren-2-amine |
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CAS Registry Number | Not Available |
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SMILES | NC1=C(C2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1)[N+]([O-])=O |
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InChI Identifier | InChI=1S/C16H10N2O2/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)18(19)20/h1-8H,17H2 |
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InChI Key | MKRMWLCRHKWLFK-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
- 1-nitronaphthalene
- 2-nitronaphthalene
- Naphthalene
- Nitroaromatic compound
- C-nitro compound
- Organic nitro compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Organic 1,3-dipolar compound
- Primary amine
- Hydrocarbon derivative
- Organonitrogen compound
- Organic oxide
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Organic salt
- Organic cation
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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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 | Not Available | Not Available | LogP | Not Available | Not Available |
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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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 169.593 | 30932474 | DeepCCS | [M-H]- | 167.235 | 30932474 | DeepCCS | [M-2H]- | 200.216 | 30932474 | DeepCCS | [M+Na]+ | 176.442 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Aminonitropyrene,1TMS,isomer #1 | C[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1[N+](=O)[O-])C2=C34 | 2700.0 | Semi standard non polar | 33892256 | Aminonitropyrene,1TMS,isomer #1 | C[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1[N+](=O)[O-])C2=C34 | 2794.4 | Standard non polar | 33892256 | Aminonitropyrene,1TMS,isomer #1 | C[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1[N+](=O)[O-])C2=C34 | 3531.8 | Standard polar | 33892256 | Aminonitropyrene,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1[N+](=O)[O-])C2=C34)[Si](C)(C)C | 2797.5 | Semi standard non polar | 33892256 | Aminonitropyrene,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1[N+](=O)[O-])C2=C34)[Si](C)(C)C | 2899.1 | Standard non polar | 33892256 | Aminonitropyrene,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1[N+](=O)[O-])C2=C34)[Si](C)(C)C | 3252.5 | Standard polar | 33892256 | Aminonitropyrene,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1[N+](=O)[O-])C2=C34 | 3000.4 | Semi standard non polar | 33892256 | Aminonitropyrene,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1[N+](=O)[O-])C2=C34 | 2980.7 | Standard non polar | 33892256 | Aminonitropyrene,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1[N+](=O)[O-])C2=C34 | 3578.0 | Standard polar | 33892256 | Aminonitropyrene,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1[N+](=O)[O-])C2=C34)[Si](C)(C)C(C)(C)C | 3193.3 | Semi standard non polar | 33892256 | Aminonitropyrene,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1[N+](=O)[O-])C2=C34)[Si](C)(C)C(C)(C)C | 3295.4 | Standard non polar | 33892256 | Aminonitropyrene,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1[N+](=O)[O-])C2=C34)[Si](C)(C)C(C)(C)C | 3323.2 | Standard polar | 33892256 |
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