Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-06 15:16:49 UTC |
---|
Update Date | 2023-02-21 17:18:14 UTC |
---|
HMDB ID | HMDB0014631 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Altretamine |
---|
Description | Altretamine is only found in individuals that have used or taken this drug. It is an alkylating agent proposed as an antineoplastic. It also acts as a chemosterilant for male houseflies and other insects. [PubChem]The precise mechanism by which altretamine exerts its cytotoxic effect is unknown although it is classified as an alkylating anti-neoplastic agent. Through this mechanism, the drug is metabolized into alkylating agents by N-demethylation. These alkylating species consequently damage tumor cells. |
---|
Structure | CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 |
---|
Synonyms | Value | Source |
---|
2,4,6-Tris(dimethylamino)-1,3,5-triazine | ChEBI | 2,4,6-Tris(dimethylamino)-S-triazine | ChEBI | Altretamina | ChEBI | Altretaminum | ChEBI | Hexalen | ChEBI | Hexastat | ChEBI | HMM | ChEBI | HEXAMETHYLMELAMINE | HMDB | HTM | HMDB | HXM | HMDB | Bellon brand OF altretamine | HMDB | Chiesi brand OF altretamine | HMDB | MGI pharma brand OF altretamine | HMDB | Rhône poulenc rorer brand OF altretamine | HMDB | Altretamine bellon brand | HMDB | Altretamine chiesi brand | HMDB | Hexinawas | HMDB | Wassermann brand OF altretamine | HMDB | Hemel | HMDB | Altretamine wassermann brand | HMDB | Rhône-poulenc rorer brand OF altretamine | HMDB | Altretamine | ChEBI |
|
---|
Chemical Formula | C9H18N6 |
---|
Average Molecular Weight | 210.2794 |
---|
Monoisotopic Molecular Weight | 210.159294606 |
---|
IUPAC Name | N2,N2,N4,N4,N6,N6-hexamethyl-1,3,5-triazine-2,4,6-triamine |
---|
Traditional Name | altretamine |
---|
CAS Registry Number | 645-05-6 |
---|
SMILES | CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C |
---|
InChI Identifier | InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 |
---|
InChI Key | UUVWYPNAQBNQJQ-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic nitrogen compounds |
---|
Class | Organonitrogen compounds |
---|
Sub Class | Amines |
---|
Direct Parent | Dialkylarylamines |
---|
Alternative Parents | |
---|
Substituents | - Dialkylarylamine
- N-aliphatic s-triazine
- Aminotriazine
- Amino-1,3,5-triazine
- 1,3,5-triazine
- Triazine
- Heteroaromatic compound
- Azacycle
- Organoheterocyclic compound
- Organopnictogen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 172 - 174 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 3.1 g/L | Not Available | LogP | 1.7 | Not Available |
|
---|
Experimental Chromatographic Properties | Experimental Collision Cross Sections |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Altretamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ox-7790000000-e6026ce486911f432231 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Altretamine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Experimental LC-MS/MS | LC-MS/MS Spectrum - Altretamine LC-ESI-qTof , Positive-QTOF | splash10-03dj-9781100000-4553bbbe9a30a0391bb4 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Altretamine , positive-QTOF | splash10-03di-3490000000-4af5631898604d2cec10 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Altretamine , positive-QTOF | splash10-03dj-9781100000-4553bbbe9a30a0391bb4 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Altretamine 10V, Positive-QTOF | splash10-03di-0090000000-d69cd870b4294e5bc170 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Altretamine 20V, Positive-QTOF | splash10-03di-0090000000-eab4cf11b3d7c71c506a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Altretamine 40V, Positive-QTOF | splash10-03di-1890000000-772056487934c472a76f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Altretamine 10V, Negative-QTOF | splash10-0a4i-0090000000-72599b7d9a667dc24339 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Altretamine 20V, Negative-QTOF | splash10-0a4i-0190000000-18a5954520aa78e7f71a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Altretamine 40V, Negative-QTOF | splash10-0a4l-0940000000-1d4df681882fc50a1202 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Altretamine 10V, Negative-QTOF | splash10-0a4i-0090000000-a14cd1e86a35ad0351f1 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Altretamine 20V, Negative-QTOF | splash10-0a4i-0090000000-517d269b99785ef1fe2a | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Altretamine 40V, Negative-QTOF | splash10-0udl-3900000000-7516b289587ed30b86d1 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Altretamine 10V, Positive-QTOF | splash10-03di-0090000000-0434331ef81b820cb7f0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Altretamine 20V, Positive-QTOF | splash10-03di-0090000000-0434331ef81b820cb7f0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Altretamine 40V, Positive-QTOF | splash10-01ba-9100000000-f88e708bc1bf0a456d92 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
|
---|