Hexane-1,6-diol

Details

• Internal ID: 0e568249-02d3-43f8-8802-0dc75f6949f3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: hexane-1,6-diol
• SMILES (Canonical): C(CCCO)CCO
• SMILES (Isomeric): C(CCCO)CCO
• InChI: InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
• InChI Key: XXMIOPMDWAUFGU-UHFFFAOYSA-N
• Popularity: 1,089 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄O₂
• Molecular Weight: 118.17 g/mol
• Exact Mass: 118.099379685 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.53
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• Hexane-1,6-diol
• 629-11-8
• Hexamethylene glycol
• 1,6-Dihydroxyhexane
• Hexamethylenediol
• alpha,omega-Hexanediol
• DTXSID1027265
• CHEBI:43078
• ZIA319275I
• DTXCID907265
• hexamethyleneglycol
• RefChem:907046
• 211-074-0
• .alpha.,.omega.-Hexanediol
• 1,6-Hexylene Glycol
• 6-hydroxy-1-hexanol
• MFCD00002985
• 27236-13-1
• HEZ
• CCRIS 8982
• HSDB 6488
• NSC 508
• EINECS 211-074-0
• BRN 1633461
• UNII-ZIA319275I
• AI3-03307
• 1,6hexanediol
• 1.6-hexanediol
• 1,6-hexandiol
• 1.6-hexandiol
• .omega.-Hexanediol
• 1,6-hexane diol
• 1,6-hexan-diol
• hexan-1,6-diol
• Hexanediol-(1,6)
• 1,6-Hexanediol, 97%
• 1,6-Hexanediol, 99%
• EC 211-074-0
• WLN: Q6Q
• HO(CH2)6OH
• SCHEMBL15343
• SCHEMBL272453
• SCHEMBL331126
• SCHEMBL596836
• SCHEMBL735965
• CHEMBL458616
• NSC508
• orb2939871
• SCHEMBL2866023
• SCHEMBL6387994
• SCHEMBL11227979
• 1,6-HEXANEDIOL [HSDB]
• HEXAMETHYLENE GLYCOL [MI]
• Tox21_200450
• SBB059915
• AKOS003242194
• CS-W011221
• DB02210
• FH34814
• HY-W010505
• MSK161015-100M
• MSK161015-1000M
• NCGC00248624-01
• NCGC00258004-01
• AS-12686
• BP-21412
• CAS-629-11-8
• DB-027344
• H0099
• NS00001150
• ST51046183
• EN300-19325
• G81203
• 1,6-Hexanediol Solution in Methanol, 100ug/mL
• 1,6-Hexanediol Solution in Methanol, 1000ug/mL
• F242635
• Q161563
• doi:10.14272/XXMIOPMDWAUFGU-UHFFFAOYSA-N.1
• F0001-1701
• Z104473540
• InChI=1/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9461	94.61%
Caco-2	+	0.7771	77.71%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5544	55.44%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.9655	96.55%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9515	95.15%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9900	99.00%
CYP3A4 substrate	-	0.8031	80.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6902	69.02%
CYP3A4 inhibition	-	0.9700	97.00%
CYP2C9 inhibition	-	0.8980	89.80%
CYP2C19 inhibition	-	0.9491	94.91%
CYP2D6 inhibition	-	0.9706	97.06%
CYP1A2 inhibition	-	0.8671	86.71%
CYP2C8 inhibition	-	0.9866	98.66%
CYP inhibitory promiscuity	-	0.9440	94.40%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6204	62.04%
Eye corrosion	+	0.9714	97.14%
Eye irritation	+	0.9946	99.46%
Skin irritation	-	0.5374	53.74%
Skin corrosion	-	0.9481	94.81%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5874	58.74%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5368	53.68%
skin sensitisation	+	0.5129	51.29%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5955	59.55%
Acute Oral Toxicity (c)	III	0.8566	85.66%
Estrogen receptor binding	-	0.9662	96.62%
Androgen receptor binding	-	0.8596	85.96%
Thyroid receptor binding	-	0.8785	87.85%
Glucocorticoid receptor binding	-	0.8575	85.75%
Aromatase binding	-	0.8681	86.81%
PPAR gamma	-	0.9041	90.41%
Honey bee toxicity	-	0.9729	97.29%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8284	82.84%
Fish aquatic toxicity	-	0.9040	90.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2885	P07451	Carbonic anhydrase III	89.13%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.76%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.48%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.38%	91.11%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 12374
• NPASS: NPC213764