| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 05:06:51 UTC |
|---|
| Update Date | 2016-11-09 01:15:17 UTC |
|---|
| Accession Number | CHEM015845 |
|---|
| Identification |
|---|
| Common Name | Bis[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl] sulphone |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | - OECD HPV Chemicals
- STOFF IDENT Compounds
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C18H14Br8O4S |
|---|
| Average Molecular Mass | 965.600 g/mol |
|---|
| Monoisotopic Mass | 957.408 g/mol |
|---|
| CAS Registry Number | 42757-55-1 |
|---|
| IUPAC Name | 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)benzenesulfonyl]-2-(2,3-dibromopropoxy)benzene |
|---|
| Traditional Name | 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)benzenesulfonyl]-2-(2,3-dibromopropoxy)benzene |
|---|
| SMILES | BrCC(Br)COC1=C(Br)C=C(C=C1Br)S(=O)(=O)C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1 |
|---|
| InChI Identifier | InChI=1S/C18H14Br8O4S/c19-5-9(21)7-29-17-13(23)1-11(2-14(17)24)31(27,28)12-3-15(25)18(16(26)4-12)30-8-10(22)6-20/h1-4,9-10H,5-8H2 |
|---|
| InChI Key | CWZVMVIHYSYLSI-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Benzenesulfonyl compounds |
|---|
| Direct Parent | Benzenesulfonyl compounds |
|---|
| Alternative Parents | |
|---|
| Substituents | - Benzenesulfonyl group
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Bromobenzene
- Halobenzene
- Aryl bromide
- Aryl halide
- Sulfonyl
- Sulfone
- Ether
- Organobromide
- Organohalogen compound
- Alkyl bromide
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alkyl halide
- Organooxygen compound
- Organosulfur compound
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0200000209-3b2b462c1af0954136b2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4j-0700100219-de6794080dd14a1c519b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000t-1910030000-c046b61feb226ac06e62 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000001619-3cd0841ed3f2f0dbee64 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-0100024911-8873726f88ccaa6f2dd7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dj-1016933200-ac41fd6f78eb256db539 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 3016379 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
