CYCLOHEXANE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CYCLOHEXANE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 110-82-7 |
| Regnum |
175.105 176.200 73.1 178.3620 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8078 |
| IUPAC Name | cyclohexane |
| InChI | InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 |
| InChI Key | XDTMQSROBMDMFD-UHFFFAOYSA-N |
| Canonical SMILES | C1CCCCC1 |
| Molecular Formula | C6H12 |
| Wikipedia | cyclohexane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 84.162 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 15.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 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 A w A A A A A A A A A A A A A A A A G A A A A A A A C A C 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 I A A A A A A A A A A A A A A A E 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 | 0.0 |
| Monoisotopic Mass | 84.094 |
| Exact Mass | 84.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9612 |
| Human Intestinal Absorption | HIA+ | 0.9869 |
| Caco-2 Permeability | Caco2+ | 0.8164 |
| P-glycoprotein Substrate | Non-substrate | 0.8284 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9747 |
| Non-inhibitor | 0.9602 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7927 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4443 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8532 |
| CYP450 2D6 Substrate | Non-substrate | 0.8233 |
| CYP450 3A4 Substrate | Non-substrate | 0.8092 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8492 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9374 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9708 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9589 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9816 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8009 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8079 |
| Non-inhibitor | 0.9477 | |
| AMES Toxicity | Non AMES toxic | 0.9763 |
| Carcinogens | Non-carcinogens | 0.7151 |
| Fish Toxicity | High FHMT | 0.7423 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9019 |
| Honey Bee Toxicity | High HBT | 0.7701 |
| Biodegradation | Ready biodegradable | 0.5313 |
| Acute Oral Toxicity | III | 0.4960 |
| Carcinogenicity (Three-class) | Warning | 0.4959 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6220 | LogS |
| Caco-2 Permeability | 1.8482 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3606 | LD50, mol/kg |
| Fish Toxicity | 0.7812 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3907 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | Oral ; inhalation ; dermal |
|---|---|
| Mechanism of Toxicity | Petroleum distillates are central nervous system depressants and cause pulmonary damage. |
| Metabolism | Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. |
| Toxicity Values | LD50: 1.30 g/kg (Oral, Mouse) |
| Lethal Dose | None |
| Carcinogenicity (IARC Classification) | Cyclohexane is found in gasoline, which is possibly carcinogenic to humans (Group 2B). |
| Minimum Risk Level | None |
| Health Effects | Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. (A600, L1297) |
| Treatment | Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. |
| Reference |
|
From T3DB
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Saturated hydrocarbons |
| Subclass | Cycloalkanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cycloalkanes |
| Alternative Parents |
|
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cycloalkane - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). |
From ClassyFire
Targets
- General Function:
- Serine-type endopeptidase activity
- Specific Function:
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form against all of these substrates.
- Gene Name:
- PRSS1
- Uniprot ID:
- P07477
- Molecular Weight:
- 26557.88 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]
From T3DB