| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:35:35 UTC |
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| Update Date | 2016-11-09 01:16:05 UTC |
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| Accession Number | CHEM019860 |
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| Identification |
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| Common Name | Temoporfin |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - 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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| 2,3-Dihydro-5,10,15,20-tetra(m-hydroxyphenyl)porphyrin | ChEBI | | 3,3',3'',3'''-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakisphenol | ChEBI | | 3,3',3'',3'''-(7,8-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol | ChEBI | | Foscan | ChEBI | | m-THPC | ChEBI | | Meso-tetrahydroxyphenylchlorin | ChEBI |
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| Chemical Formula | C44H32N4O4 |
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| Average Molecular Mass | 680.764 g/mol |
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| Monoisotopic Mass | 680.242 g/mol |
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| CAS Registry Number | 122341-38-2 |
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| IUPAC Name | 3-[7,12,17-tris(3-hydroxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,11(23),12,14,16,18(21),19-decaen-2-yl]phenol |
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| Traditional Name | 3-[7,12,17-tris(3-hydroxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,11(23),12,14,16,18(21),19-decaen-2-yl]phenol |
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| SMILES | OC1=CC=CC(=C1)C-1=C2\CCC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\-1N2)C1=CC(O)=CC=C1)C1=CC(O)=CC=C1)\C1=CC(O)=CC=C1 |
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| InChI Identifier | InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40- |
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| InChI Key | LYPFDBRUNKHDGX-LWQDQPMZSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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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 | Not Available |
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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 | DB11630 |
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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 | Temoporfin |
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| Chemspider ID | Not Available |
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| ChEBI ID | 9437 |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | C11730 |
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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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