Relevant Data

Food Additives Approved in the United States:

Food Additives Approved by WHO:


General Information

Chemical nameHexan-1-ol
CAS number111-27-3
COE number53
JECFA number91
Flavouring typesubstances
FL No.02.005
MixtureNo
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID8103
IUPAC Namehexan-1-ol
InChIInChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChI KeyZSIAUFGUXNUGDI-UHFFFAOYSA-N
Canonical SMILESCCCCCCO
Molecular FormulaC6H14O
Wikipedia1-hexanol

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight102.177
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Complexity27.4
CACTVS Substructure Key Fingerprint A A A D c c B g 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 A G g A A C A A A C A C g g A I C A A A A A 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 E A I A A A A A Q A A E A A A A A A G A Q 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 Area20.2
Monoisotopic Mass102.104
Exact Mass102.104
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count7
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


Food Additives Biosynthesis/Degradation


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9579
Human Intestinal AbsorptionHIA+0.9947
Caco-2 PermeabilityCaco2+0.7688
P-glycoprotein SubstrateNon-substrate0.6180
P-glycoprotein InhibitorNon-inhibitor0.9201
Non-inhibitor0.9092
Renal Organic Cation TransporterNon-inhibitor0.8735
Distribution
Subcellular localizationLysosome0.7017
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7931
CYP450 2D6 SubstrateNon-substrate0.8437
CYP450 3A4 SubstrateNon-substrate0.7094
CYP450 1A2 InhibitorNon-inhibitor0.5000
CYP450 2C9 InhibitorNon-inhibitor0.8798
CYP450 2D6 InhibitorNon-inhibitor0.9262
CYP450 2C19 InhibitorNon-inhibitor0.9330
CYP450 3A4 InhibitorNon-inhibitor0.9142
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8928
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8578
Non-inhibitor0.7525
AMES ToxicityNon AMES toxic0.9872
CarcinogensNon-carcinogens0.5579
Fish ToxicityHigh FHMT0.7423
Tetrahymena Pyriformis ToxicityHigh TPT0.8899
Honey Bee ToxicityHigh HBT0.6964
BiodegradationReady biodegradable0.8849
Acute Oral ToxicityIII0.8548
Carcinogenicity (Three-class)Non-required0.7292

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.9473LogS
Caco-2 Permeability1.3872LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5561LD50, mol/kg
Fish Toxicity1.2558pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7150pIGC50, 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

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty alcohols
Intermediate Tree NodesNot available
Direct ParentFatty alcohols
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsFatty alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

From ClassyFire


Targets

General Function:
Zinc ion binding
Specific Function:
Receptor for retinoic acid. Retinoic acid receptors bind as heterodimers to their target response elements in response to their ligands, all-trans or 9-cis retinoic acid, and regulate gene expression in various biological processes. The RAR/RXR heterodimers bind to the retinoic acid response elements (RARE) composed of tandem 5'-AGGTCA-3' sites known as DR1-DR5. The high affinity ligand for RXRs is 9-cis retinoic acid. RXRA serves as a common heterodimeric partner for a number of nuclear receptors. The RXR/RAR heterodimers bind to the retinoic acid response elements (RARE) composed of tandem 5'-AGGTCA-3' sites known as DR1-DR5. In the absence of ligand, the RXR-RAR heterodimers associate with a multiprotein complex containing transcription corepressors that induce histone acetylation, chromatin condensation and transcriptional suppression. On ligand binding, the corepressors dissociate from the receptors and associate with the coactivators leading to transcriptional activation. The RXRA/PPARA heterodimer is required for PPARA transcriptional activity on fatty acid oxidation genes such as ACOX1 and the P450 system genes.
Gene Name:
RXRA
Uniprot ID:
P19793
Molecular Weight:
50810.835 Da
References
  1. 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