Propionaldehyde

Details

• Internal ID: 1e5377c9-6bf8-4145-a0db-7c417e3c9221
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Alpha-hydrogen aldehydes
• IUPAC Name: propanal
• SMILES (Canonical): CCC=O
• SMILES (Isomeric): CCC=O
• InChI: InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
• InChI Key: NBBJYMSMWIIQGU-UHFFFAOYSA-N
• Popularity: 5,147 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): 17.10 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.60
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• propanal
• 123-38-6
• Propanaldehyde
• Propaldehyde
• Methylacetaldehyde
• n-Propanal
• Propylaldehyde
• Propional
• Propionic aldehyde
• Propylic aldehyde
• 1-Propanal
• Propyl aldehyde
• Aldehyde propionique
• n-Propionaldehyde
• 1-Propanone
• Propanalaldehyde
• Proprionaldehyde
• FEMA No. 2923
• FEMA Number 2923
• Propionaldehyde (natural)
• NCI-C61029
• NSC 6493
• CCRIS 2917
• HSDB 1193
• C2H5CHO
• UNII-AMJ2B4M67V
• methyl acetaldehyde
• EINECS 204-623-0
• AMJ2B4M67V
• Aldehyde propionique [French]
• DTXSID2021658
• CHEBI:17153
• AI3-16114
• ETHYLCARBOXALDEHYDE
• NSC-6493
• UN1275
• DTXCID001658
• EC 204-623-0
• UN 1275
• Propionaldehyd
• 25722-18-3
• MFCD00007020
• proprionaldhyde
• Propionaldehido
• propion aldehyde
• Aldhyde propionique
• Propionaldehyde, 97%
• PAD (CHRIS Code)
• WLN: VH2
• PROPIONALDEHYDE [MI]
• Pesticide Code: 202400
• PROPIONALDEHYDE [FCC]
• PROPIONALDEHYDE [FHFI]
• PROPIONALDEHYDE [HSDB]
• CHEMBL275626
• Propionaldehyde, >=97%, FG
• BDBM60952
• NSC6493
• Propionaldehyde, analytical standard
• STR01357
• Tox21_201071
• LS-679
• NA1275
• Propionaldehyde, reagent grade, 97%
• STL264226
• AKOS000119167
• Propionaldehyde, natural, >=98%, FG
• NCGC00091772-01
• NCGC00091772-02
• NCGC00258624-01
• CAS-123-38-6
• FT-0655858
• P0498
• EN300-19153
• Propionaldehyde [UN1275] [Flammable liquid]
• C00479
• Propionaldehyde [UN1275] [Flammable liquid]
• A805061
• InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H
• Q422909
• J-004931
• J-524059
• F2190-0621
• 2,5-Dioxo-1-[[1-oxo-6-[[1-oxo-3-(2-pyridinyldithio)propyl]amino]hexyl]oxy]-3-pyrrolidinesulfonic Acid Monosodium Salt;

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.7084	70.84%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5211	52.11%
OATP2B1 inhibitior	-	0.8741	87.41%
OATP1B1 inhibitior	+	0.9294	92.94%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9187	91.87%
P-glycoprotein inhibitior	-	0.9867	98.67%
P-glycoprotein substrate	-	0.9845	98.45%
CYP3A4 substrate	-	0.8167	81.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7756	77.56%
CYP3A4 inhibition	-	0.9810	98.10%
CYP2C9 inhibition	-	0.9446	94.46%
CYP2C19 inhibition	-	0.9520	95.20%
CYP2D6 inhibition	-	0.9690	96.90%
CYP1A2 inhibition	-	0.6687	66.87%
CYP2C8 inhibition	-	0.9921	99.21%
CYP inhibitory promiscuity	-	0.9049	90.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.6520	65.20%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9920	99.20%
Skin irritation	+	0.9107	91.07%
Skin corrosion	-	0.5978	59.78%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7582	75.82%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6699	66.99%
skin sensitisation	+	0.7675	76.75%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5363	53.63%
Acute Oral Toxicity (c)	III	0.9168	91.68%
Estrogen receptor binding	-	0.9472	94.72%
Androgen receptor binding	-	0.9355	93.55%
Thyroid receptor binding	-	0.8726	87.26%
Glucocorticoid receptor binding	-	0.9155	91.55%
Aromatase binding	-	0.9120	91.20%
PPAR gamma	-	0.8688	86.88%
Honey bee toxicity	-	0.9281	92.81%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.7982	79.82%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	39810.7 nM	Potency	via CMAUP
CHEMBL4040	P28482	MAP kinase ERK2	5011.9 nM	Potency	via CMAUP
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	22387.2 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.61%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.49%	89.34%
CHEMBL2581	P07339	Cathepsin D	82.63%	98.95%

Plants that contains it

• Allium cepa
• Perilla frutescens
• Zingiber officinale

Cross-Links

• PubChem: 527
• NPASS: NPC1502
• ChEMBL: CHEMBL275626