Triethylenemelamine - Substance Summary (SID 9844)
Toxic alkylating agent used in industry; also as antineoplastic and research tool to produce chromosome aberrations and cancers.
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 Drug and Chemical Information: (Total:1)
Antineoplastic Agents, Alkylating
- A class of drugs that differs from other alkylating agents used clinically in that they are monofunctional and thus unable to cross-link cellular macromolecules. Among their common properties are a requirement for metabolic activation to intermediates with antitumor efficacy and the presence in their chemical structures of N-methyl groups, that after metabolism, can covalently modify cellular DNA. The precise mechanisms by which each of these drugs acts to kill tumor cells are not completely understood. (From AMA, Drug Evaluations Annual, 1994, p2026)  |
Pharmacological Classification Chemical ClassificationSafety and Toxicology
HSDB - Peer-reviewed summary of toxicity and biomedical effects | CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests | EINECS - European Inventory of Existing Commercial Chemical Substances | GENETOX - Genetic toxicology information | TOXLINE - Citations to the toxicological literature | NTP DBS - Toxicological assay results |
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 Data Source: 
Depositor: KEGGExternal ID: C07642
 Properties Computed from Structure:
| Molecular Weight | 204.23178 [g/mol] | | Molecular Formula | C9H12N6 | | XLogP3-AA | 0.7 | | H-Bond Donor | 0 | | H-Bond Acceptor | 6 | | Rotatable Bond Count | 3 | | Exact Mass | 204.112344 | | MonoIsotopic Mass | 204.112344 | | Topological Polar Surface Area | 47.7 | | Heavy Atom Count | 15 | | Formal Charge | 0 | | Complexity | 205 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 0 | | Undefined Atom StereoCenter Count | 0 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 2,4,6-tris(aziridin-1-yl)-1,3,5-triazine
Canonical SMILES: C1CN1C2=NC(=NC(=N2)N3CC3)N4CC4
InChI: InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2
InChIKey: IUCJMVBFZDHPDX-UHFFFAOYSA-N
Substance Information:
Depositor-Supplied Comments:
CAS: 51-18-3
ChEBI: 27919
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| Compound ID | 5799 |
| | Molecular Weight | 204.23178 [g/mol] |
| | Molecular Formula | C9H12N6 |
| | XLogP3-AA | 0.7 |
| | H-Bond Donor | 0 |
| | H-Bond Acceptor | 6 |
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