Hexamethylene tetramine
Relevant Data
Food Additives Approved in the United States
Food Additives Approved by WHO:
General Information
| Chemical name | Hexamethylene tetramine |
| E No. | E 239 |
| INS. | 239 |
| CAS number | 100-97-0 |
| Group | No |
From webgate.ec.europa.eu
Authorisation of the use of this additive in Food Additives
The additive is authorised to be used in the following category(ies):
| category(ies) | Individual restriction(s)/exception(s) | footnote |
|---|---|---|
|
|
|
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 4101 |
| IUPAC Name | |
| InChI | InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 |
| InChI Key | VKYKSIONXSXAKP-UHFFFAOYSA-N |
| Canonical SMILES | C1N2CN3CN1CN(C2)C3 |
| Molecular Formula | C6H12N4 |
| Wikipedia | methenamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.19 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 84.8 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j g A A A A A A A A A A A A A A A A A A A A A A A A A A s W L F g A A A A A A A A A A A A F A A A A A A A A A A A A A Q B A A M A A A A A A A A A A A A A A A A A A A A A A A A I A A C A A A A A A A A A A A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 13.0 |
| Monoisotopic Mass | 140.106 |
| Exact Mass | 140.106 |
| XLogP3 | None |
| XLogP3-AA | 0.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9471 |
| Human Intestinal Absorption | HIA+ | 0.9512 |
| Caco-2 Permeability | Caco2+ | 0.6422 |
| P-glycoprotein Substrate | Non-substrate | 0.5751 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9010 |
| Non-inhibitor | 0.8233 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5844 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4811 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9050 |
| CYP450 2D6 Substrate | Non-substrate | 0.5443 |
| CYP450 3A4 Substrate | Non-substrate | 0.7343 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7688 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9102 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9345 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9041 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9119 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5775 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7993 |
| Non-inhibitor | 0.8231 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Non-carcinogens | 0.9039 |
| Fish Toxicity | Low FHMT | 0.8572 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5443 |
| Honey Bee Toxicity | Low HBT | 0.6625 |
| Biodegradation | Not ready biodegradable | 0.9559 |
| Acute Oral Toxicity | I | 0.7900 |
| Carcinogenicity (Three-class) | Non-required | 0.7096 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9589 | LogS |
| Caco-2 Permeability | 1.4964 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.8831 | LD50, mol/kg |
| Fish Toxicity | 4.5724 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3642 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | |
|---|---|
| Mechanism of Toxicity | |
| Metabolism | |
| Toxicity Values | |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | |
| Health Effects | |
| Treatment | |
| Reference |
|
From T3DB
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Triazinanes |
| Subclass | 1,3,5-triazinanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3,5-triazinanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | 1,3,5-triazinane - Azacycle - Aminal - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions. |
From ClassyFire
Targets
- General Function:
- Transcriptional activator activity, rna polymerase ii distal enhancer sequence-specific binding
- Specific Function:
- Transcription activator that binds to antioxidant response (ARE) elements in the promoter regions of target genes. Important for the coordinated up-regulation of genes in response to oxidative stress. May be involved in the transcriptional activation of genes of the beta-globin cluster by mediating enhancer activity of hypersensitive site 2 of the beta-globin locus control region.
- Gene Name:
- NFE2L2
- Uniprot ID:
- Q16236
- Molecular Weight:
- 67825.9 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
From T3DB