n-HEXANE

Details

Top
Internal ID 9922dd6b-b75c-40fc-9b50-790cd654f7df
Taxonomy Hydrocarbons > Saturated hydrocarbons > Alkanes
IUPAC Name hexane
SMILES (Canonical) CCCCCC
SMILES (Isomeric) CCCCCC
InChI InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
InChI Key VLKZOEOYAKHREP-UHFFFAOYSA-N
Popularity 109,983 references in papers

Physical and Chemical Properties

Top
Molecular Formula C6H14
Molecular Weight 86.18 g/mol
Exact Mass 86.109550447 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 3.90

Synonyms

Top
n-Hexane
110-54-3
Esani
Gettysolve-B
Skellysolve B
Hexyl hydride
hexan
Dipropyl
Hexanen
Heksan
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of n-HEXANE

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.16% 92.08%
CHEMBL2581 P07339 Cathepsin D 89.37% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 89.32% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.06% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.00% 92.86%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.05% 91.81%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.01% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.75% 97.29%
CHEMBL2885 P07451 Carbonic anhydrase III 82.33% 87.45%
CHEMBL1907 P15144 Aminopeptidase N 81.78% 93.31%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.48% 85.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.13% 99.17%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Aglaia odoratissima
Elaeis guineensis
Glycyrrhiza
Olea europaea
Paeonia lactiflora
Perilla frutescens
Perilla frutescens var. frutescens

Cross-Links

Top
PubChem 8058
NPASS NPC150271
LOTUS LTS0209095
wikiData Q150440