Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:33:14 UTC |
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Update Date | 2021-09-26 22:55:41 UTC |
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HMDB ID | HMDB0246537 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Nitrophenyl 4-guanidinobenzoate |
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Description | 4-nitrophenyl 4-carbamimidamidobenzoate belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review very few articles have been published on 4-nitrophenyl 4-carbamimidamidobenzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitrophenyl 4-guanidinobenzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitrophenyl 4-guanidinobenzoate 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 | NC(N)=NC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)[N+]([O-])=O InChI=1S/C14H12N4O4/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21/h1-8H,(H4,15,16,17) |
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Synonyms | Value | Source |
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4-Nitrophenyl 4-carbamimidamidobenzoic acid | Generator | 4-Nitrophenyl 4-guanidinobenzoic acid | Generator | 4-Nitrophenyl 4'-guanidinobenzoate | MeSH | 4-Nitrophenyl 4'-guanidinobenzoate, hydrochloride | MeSH | 4-Nitrophenyl p'-guanidinobenzoate | MeSH | p-Nitrophenyl p'-guanidinobenzoate | MeSH | Para-nitrophenyl p'-guanidinobenzoate | MeSH |
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Chemical Formula | C14H12N4O4 |
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Average Molecular Weight | 300.274 |
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Monoisotopic Molecular Weight | 300.085854882 |
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IUPAC Name | 4-nitrophenyl 4-[(diaminomethylidene)amino]benzoate |
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Traditional Name | 4-nitrophenyl 4-[(diaminomethylidene)amino]benzoate |
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CAS Registry Number | Not Available |
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SMILES | NC(N)=NC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)[N+]([O-])=O |
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InChI Identifier | InChI=1S/C14H12N4O4/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21/h1-8H,(H4,15,16,17) |
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InChI Key | CFOQGBUQTOGYKI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Depsides and depsidones |
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Sub Class | Not Available |
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Direct Parent | Depsides and depsidones |
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Alternative Parents | |
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Substituents | - Depside backbone
- Guanidinobenzoic acid or derivatives
- Benzoate ester
- Phenol ester
- Benzoic acid or derivatives
- Nitrobenzene
- Phenoxy compound
- Nitroaromatic compound
- Benzoyl
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid ester
- Guanidine
- Organic nitro compound
- C-nitro compound
- Organic oxoazanium
- Organic 1,3-dipolar compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-Nitrophenyl 4-guanidinobenzoate,1TMS,isomer #1 | C[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1 | 3200.7 | Semi standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,1TMS,isomer #1 | C[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1 | 2961.6 | Standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,1TMS,isomer #1 | C[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1 | 4729.6 | Standard polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,2TMS,isomer #1 | C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N[Si](C)(C)C | 3315.4 | Semi standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,2TMS,isomer #1 | C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N[Si](C)(C)C | 2966.4 | Standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,2TMS,isomer #1 | C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N[Si](C)(C)C | 4455.6 | Standard polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,2TMS,isomer #2 | C[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C | 3213.4 | Semi standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,2TMS,isomer #2 | C[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C | 3033.9 | Standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,2TMS,isomer #2 | C[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C | 4536.3 | Standard polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,3TMS,isomer #1 | C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 3225.4 | Semi standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,3TMS,isomer #1 | C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 3003.9 | Standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,3TMS,isomer #1 | C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 4027.0 | Standard polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,4TMS,isomer #1 | C[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 3199.8 | Semi standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,4TMS,isomer #1 | C[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 3022.8 | Standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,4TMS,isomer #1 | C[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 3638.2 | Standard polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1 | 3449.8 | Semi standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1 | 3142.4 | Standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1 | 4680.5 | Standard polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N[Si](C)(C)C(C)(C)C | 3814.3 | Semi standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N[Si](C)(C)C(C)(C)C | 3342.4 | Standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N[Si](C)(C)C(C)(C)C | 4236.2 | Standard polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C(C)(C)C | 3714.1 | Semi standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C(C)(C)C | 3432.8 | Standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C(C)(C)C | 4473.3 | Standard polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3906.9 | Semi standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3616.7 | Standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3964.2 | Standard polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4080.9 | Semi standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3814.0 | Standard non polar | 33892256 | 4-Nitrophenyl 4-guanidinobenzoate,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C([N+](=O)[O-])C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3724.2 | Standard polar | 33892256 |
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