| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:43:39 UTC |
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| Update Date | 2016-11-09 01:16:07 UTC |
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| Accession Number | CHEM020040 |
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| Identification |
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| Common Name | Zelandopam |
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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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| (-)-(S)-4-(3,4-Dihydroxyphenyl)-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline | MeSH | | 7,8-Dihydroxy-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline | MeSH | | 7,8-DDPTI | MeSH |
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| Chemical Formula | C15H16ClNO4 |
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| Average Molecular Mass | 309.750 g/mol |
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| Monoisotopic Mass | 309.077 g/mol |
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| CAS Registry Number | 139233-53-7 |
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| IUPAC Name | (4R)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol hydrochloride |
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| Traditional Name | (4R)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol hydrochloride |
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| SMILES | Cl.[H][C@@]1(CNCC2=C1C=CC(O)=C2O)C1=CC(O)=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C15H15NO4.ClH/c17-12-3-1-8(5-14(12)19)10-6-16-7-11-9(10)2-4-13(18)15(11)20;/h1-5,10,16-20H,6-7H2;1H/t10-;/m1./s1 |
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| InChI Key | NHCWZEQEFHNLBQ-HNCPQSOCSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 4-phenyltetrahydroisoquinolines. 4-phenyltetrahydroisoquinolines are compounds containing a phenyl group attached to the C4-atom of a tetrahydroisoquinoline moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Tetrahydroisoquinolines |
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| Sub Class | 4-phenyltetrahydroisoquinolines |
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| Direct Parent | 4-phenyltetrahydroisoquinolines |
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| Alternative Parents | |
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| Substituents | - 4-phenyltetrahydroisoquinoline
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Secondary aliphatic amine
- Secondary amine
- Azacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Hydrochloride
- 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 | splash10-03di-0009000000-95c3eb49c92ca2595a53 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0009000000-95c3eb49c92ca2595a53 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0009000000-95c3eb49c92ca2595a53 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0009000000-fb402f48f7fe3867b1a2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0009000000-fb402f48f7fe3867b1a2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0009000000-fb402f48f7fe3867b1a2 | 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 | 60196351 |
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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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