| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 04:05:13 UTC |
|---|
| Update Date | 2016-11-09 01:14:42 UTC |
|---|
| Accession Number | CHEM012969 |
|---|
| Identification |
|---|
| Common Name | Carbamic acid, 1,6-hexanediylbis-, bis[2-[2-(1-methylethyl)-3-oxazolidinyl]ethyl] ester |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C24H46N4O6 |
|---|
| Average Molecular Mass | 486.654 g/mol |
|---|
| Monoisotopic Mass | 486.342 g/mol |
|---|
| CAS Registry Number | 59719-67-4 |
|---|
| IUPAC Name | N-(6-{[hydroxy({2-[2-(propan-2-yl)-1,3-oxazolidin-3-yl]ethoxy})methylidene]amino}hexyl){2-[2-(propan-2-yl)-1,3-oxazolidin-3-yl]ethoxy}carboximidic acid |
|---|
| Traditional Name | N-[6-({hydroxy[2-(2-isopropyl-1,3-oxazolidin-3-yl)ethoxy]methylidene}amino)hexyl][2-(2-isopropyl-1,3-oxazolidin-3-yl)ethoxy]carboximidic acid |
|---|
| SMILES | CC(C)C1OCCN1CCOC(O)=NCCCCCCN=C(O)OCCN1CCOC1C(C)C |
|---|
| InChI Identifier | InChI=1S/C24H46N4O6/c1-19(2)21-27(11-15-31-21)13-17-33-23(29)25-9-7-5-6-8-10-26-24(30)34-18-14-28-12-16-32-22(28)20(3)4/h19-22H,5-18H2,1-4H3,(H,25,29)(H,26,30) |
|---|
| InChI Key | KQYKAMMEDGWORJ-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Azolidines |
|---|
| Sub Class | Oxazolidines |
|---|
| Direct Parent | Oxazolidines |
|---|
| Alternative Parents | |
|---|
| Substituents | - Carbamic acid ester
- Oxazolidine
- Carbonic acid derivative
- Hemiaminal
- Oxacycle
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aliphatic heteromonocyclic 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 | splash10-0f79-0849700000-e50a0215b244da1d4c4b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ox-0912000000-fb5731c3ab8bc871fe5c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ik9-3901000000-dd1e1d2ae6675430868a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fbl-1927300000-3e79e105c9270f57543e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6x-7953100000-b76be5ff96e8191e5e5f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0w90-4952000000-38270a55cdf4afcc44c2 | 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 | 108381 |
|---|
| 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 |
|---|
