Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 03:18:36 UTC |
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Update Date | 2016-11-09 01:14:09 UTC |
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Accession Number | CHEM010211 |
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Identification |
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Common Name | C.I. Pigment Green 36 |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Not Available |
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Chemical Formula | C32Br6Cl10CuN8 |
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Average Molecular Mass | 1393.880 g/mol |
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Monoisotopic Mass | 1382.153 g/mol |
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CAS Registry Number | 14302-13-7 |
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IUPAC Name | copper(2+) ion 6,14,16,26,33,35-hexabromo-5,7,8,15,17,23,24,25,32,34-decachloro-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1(36),3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-2,37-diide |
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Traditional Name | copper(2+) ion 6,14,16,26,33,35-hexabromo-5,7,8,15,17,23,24,25,32,34-decachloro-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1(36),3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-2,37-diide |
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SMILES | [Cu++].ClC1=C(Cl)C(Cl)=C(Br)C2=C1C1=N\C\2=N/C2=C3C(=C([N-]2)[N-]C2=N\C(=N/C4=N/C(=N\1)/C1=C4C(Br)=C(Cl)C(Br)=C1Cl)C1=C2C(Cl)=C(Br)C(Cl)=C1Cl)C(Br)=C(Cl)C(Br)=C3Cl |
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InChI Identifier | InChI=1S/C32Br6Cl10N8.Cu/c33-9-1-4(15(39)12(36)20(9)44)28-49-25(1)53-31-7-8(18(42)23(47)14(38)17(7)41)32(56-31)54-26-2-5(16(40)13(37)21(45)10(2)34)29(50-26)55-30-6-3(27(51-28)52-30)11(35)22(46)24(48)19(6)43;/q-2;+2 |
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InChI Key | JRJLLXQDXANQEC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as phthalocyanines. These are cyclic tetrapyrroles that contain a phthalocyanine skeleton, which consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Tetrapyrroles and derivatives |
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Sub Class | Phthalocyanines |
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Direct Parent | Phthalocyanines |
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Alternative Parents | |
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Substituents | - Phthalocyanine skeleton
- Isoindole
- Isoindole or derivatives
- Aryl bromide
- Aryl chloride
- Aryl halide
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Organic metal halide
- Azacycle
- Organic transition metal salt
- Organic copper salt
- Organonitrogen compound
- Organochloride
- Organobromide
- Organohalogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic zwitterion
- Organopnictogen compound
- Organic salt
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-570b2896ab330f48fe6c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001u-2079000000-4dbdacdc041c6b7d5765 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6t-0049000000-b6fc6a8c7a4d7655b411 | 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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| Not Available |
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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 | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 61729 |
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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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