Allyl alcohol

Details

• Internal ID: 6f4fbf69-67b2-4e9e-9c77-2aa4c1826142
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: prop-2-en-1-ol
• SMILES (Canonical): C=CCO
• SMILES (Isomeric): C=CCO
• InChI: InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
• InChI Key: XXROGKLTLUQVRX-UHFFFAOYSA-N
• Popularity: 4,881 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₆O
• Molecular Weight: 58.08 g/mol
• Exact Mass: 58.041864811 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.16
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 2-Propen-1-ol
• 107-18-6
• PROP-2-EN-1-OL
• Vinylcarbinol
• 2-Propenyl alcohol
• 3-Hydroxypropene
• 2-Propenol
• 1-Propen-3-ol
• Allylic alcohol
• Vinyl carbinol
• Weed drench
• Propenyl alcohol
• Allylalkohol
• 1-Propenol-3
• Alcool allylique
• Allilowy alkohol
• Propen-1-ol-3
• Shell unkrautted A
• Alcool allilco
• Shell Unkrauttod A
• Propenol
• RCRA waste number P005
• Caswell No. 026
• Allyl al
• 2-Propene-1-ol
• NSC 6526
• 1-hydroxy-2-propene
• 3-Hydroxy-1-propene
• Allylalkohol [German]
• CCRIS 747
• Orvinylcarbinol
• HSDB 192
• Alcool allilco [Italian]
• Alcool allylique [French]
• Allilowy alkohol [Polish]
• EINECS 203-470-7
• EPA Pesticide Chemical Code 068401
• DTXSID8020044
• UNII-3W678R12M0
• CHEBI:16605
• AI3-14312
• NSC-6526
• UN1098
• RCRA waste no. P005
• 3W678R12M0
• DTXCID2044
• EC 203-470-7
• Allyl-d5 alcohol, 98 atom % D
• Allyl alcohol, >=98.5%
• CAS-107-18-6
• Aaalcool allilco
• AllOH
• Propenol-3
• 2-propen-1ol
• 1-propene-3-ol
• 1-Propenol-3-ol
• Allyl alcohol [C]
• MFCD00002920
• prop-2-en-I-ol
• ALLYL-ALCOHOL
• 2-VINYLCARBINOL
• ALA (CHRIS Code)
• 3-HYDROXY PROPENE
• CH2=CHCH2OH
• Allyl alcohol, >=99%
• ALLYL ALCOHOL [MI]
• ALLYL ALCOHOL [HSDB]
• WLN: Q2U1
• CHEMBL234926
• 2-Propen-1-0l (Allylalkohol)
• NSC6526
• Allyl alcohol, analytical standard
• BCP26846
• Tox21_200200
• Tox21_303507
• Allyl alcohol [UN1098] [Poison]
• LS-433
• NA1098
• STL185566
• AKOS000118796
• Allyl alcohol [UN1098] [Poison]
• UN 1098
• USEPA/OPP Pesticide Code: 068401
• NCGC00091428-01
• NCGC00091428-02
• NCGC00091428-03
• NCGC00257474-01
• NCGC00257754-01
• Allyl Alcohol 500 microg/mL in Methanol
• BP-21152
• A0218
• EN300-19483
• C02001
• InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H
• Q414553
• ALLYL ALCOHOL (ALLYL ACETATE (591-87-7))
• F0001-0139
• Z104473976
• 62309-52-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	+	0.7041	70.41%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4853	48.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9598	95.98%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9449	94.49%
P-glycoprotein inhibitior	-	0.9853	98.53%
P-glycoprotein substrate	-	0.9967	99.67%
CYP3A4 substrate	-	0.8207	82.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7593	75.93%
CYP3A4 inhibition	-	0.9368	93.68%
CYP2C9 inhibition	-	0.9362	93.62%
CYP2C19 inhibition	-	0.8570	85.70%
CYP2D6 inhibition	-	0.9657	96.57%
CYP1A2 inhibition	-	0.7023	70.23%
CYP2C8 inhibition	-	0.9893	98.93%
CYP inhibitory promiscuity	-	0.8798	87.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.6083	60.83%
Carcinogenicity (trinary)	Non-required	0.6963	69.63%
Eye corrosion	+	0.9909	99.09%
Eye irritation	+	0.9823	98.23%
Skin irritation	+	0.8829	88.29%
Skin corrosion	+	0.7916	79.16%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7404	74.04%
Micronuclear	-	0.8341	83.41%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.5861	58.61%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.5645	56.45%
Acute Oral Toxicity (c)	II	0.7114	71.14%
Estrogen receptor binding	-	0.9059	90.59%
Androgen receptor binding	-	0.9444	94.44%
Thyroid receptor binding	-	0.8553	85.53%
Glucocorticoid receptor binding	-	0.9062	90.62%
Aromatase binding	-	0.8948	89.48%
PPAR gamma	-	0.8937	89.37%
Honey bee toxicity	-	0.8532	85.32%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.6011	60.11%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	12589.3 nM; 12589.3 nM	Potency; Potency	via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

Plants that contains it

• Allium sativum
• Aniba megaphylla
• Berberis integerrima
• Calocedrus decurrens
• Digitalis sceptrum
• Herbertus sakuraii
• Nauclea latifolia
• Orthopappus angustifolius
• Scurrula parasitica

Cross-Links

• PubChem: 7858
• NPASS: NPC306009
• ChEMBL: CHEMBL234926