| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:34:15 UTC |
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| Update Date | 2016-11-09 01:15:52 UTC |
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| Accession Number | CHEM018830 |
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| Identification |
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| Common Name | Nuclomedone |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| 6-4-Chlorobenzyl-5H-2,3,6,7-tetrahydro-5,7-dioxothiazolo (3,2-a)pyrimidine | MeSH |
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| Chemical Formula | C13H11ClN2O2S |
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| Average Molecular Mass | 294.750 g/mol |
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| Monoisotopic Mass | 294.023 g/mol |
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| CAS Registry Number | 75963-52-9 |
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| IUPAC Name | 6-[(4-chlorophenyl)methyl]-2H,3H,5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione |
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| Traditional Name | 6-[(4-chlorophenyl)methyl]-2H,3H,6H-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione |
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| SMILES | ClC1=CC=C(CC2C(=O)N=C3SCCN3C2=O)C=C1 |
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| InChI Identifier | InChI=1S/C13H11ClN2O2S/c14-9-3-1-8(2-4-9)7-10-11(17)15-13-16(12(10)18)5-6-19-13/h1-4,10H,5-7H2 |
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| InChI Key | QSKVYHYMQQQAFS-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazines |
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| Sub Class | Pyrimidines and pyrimidine derivatives |
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| Direct Parent | Pyrimidones |
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| Alternative Parents | |
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| Substituents | - Chlorobenzene
- Halobenzene
- Pyrimidone
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Hydropyrimidine
- 1,4,5,6-tetrahydropyrimidine
- Benzenoid
- 1,3-dicarbonyl compound
- Thiazolidine
- Isothiourea
- N-acylimine
- Carboxylic acid derivative
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-7940000000-cc4bb5084852d39ed43b | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0290000000-10eccd97ef90bd028f9c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0012-0960000000-e8443cdffc056105269f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002r-4900000000-ee5e1b4d0f05801c92b1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9140000000-104f4a57ba74052b1eb8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08fu-9830000000-17f6551c8f0ca3c18b87 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-4c6b625472a47a59b88f | 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 | HMDB0255816 |
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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 | 114135 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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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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