| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 03:27:21 UTC |
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| Update Date | 2016-11-09 01:15:22 UTC |
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| Accession Number | CHEM016319 |
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| Identification |
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| Common Name | Hematoxylin |
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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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| Hemotoxylin | MeSH | | Haematoxylon | MeSH | | Hematoxiline | MeSH | | Hydroxybrazilin | MeSH | | Hematoxylin | MeSH | | Hydroxybrasilin | MeSH |
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| Chemical Formula | C16H14O6 |
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| Average Molecular Mass | 302.282 g/mol |
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| Monoisotopic Mass | 302.079 g/mol |
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| CAS Registry Number | 517-28-2 |
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| IUPAC Name | (1S,10R)-8-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol |
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| Traditional Name | (1S,10R)-8-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol |
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| SMILES | [H][C@@]12C3=CC(O)=C(O)C=C3C[C@]1(O)COC1=C2C=CC(O)=C1O |
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| InChI Identifier | InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1 |
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| InChI Key | WZUVPPKBWHMQCE-CJNGLKHVSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzopyrans |
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| Sub Class | 1-benzopyrans |
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| Direct Parent | 1-benzopyrans |
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| Alternative Parents | |
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| Substituents | - 1-benzopyran
- Indane
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Tertiary alcohol
- Oxacycle
- Polyol
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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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 | splash10-0udi-0119000000-89b047fc1da55e8a432d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uki-0974000000-910aaefb94817fb90a3b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03mr-4960000000-1b1d9bab0074a32edace | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-d69d9c1a409011365413 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0349000000-90b809ed261dc17a5953 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-024i-1940000000-cbf9d9f5c787d2b33ac9 | 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 | 51684 |
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| PubChem Compound ID | 320930 |
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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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