Propionic anhydride

Details

• Internal ID: 713f0285-8c61-46be-9056-9f3f8d0e948a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: propanoyl propanoate
• SMILES (Canonical): CCC(=O)OC(=O)CC
• SMILES (Isomeric): CCC(=O)OC(=O)CC
• InChI: InChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3
• InChI Key: WYVAMUWZEOHJOQ-UHFFFAOYSA-N
• Popularity: 706 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₃
• Molecular Weight: 130.14 g/mol
• Exact Mass: 130.062994177 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.88
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 123-62-6
• Propanoic anhydride
• propanoyl propanoate
• Propanoic acid, anhydride
• Propionic acid anhydride
• Propionyl oxide
• Methylacetic anhydride
• Caswell No. 708
• Anhydrid kyseliny propionove
• proprionic anhydride
• HSDB 1215
• Anhydrid kyseliny propionove [Czech]
• EINECS 204-638-2
• UN2496
• EPA Pesticide Chemical Code 077704
• BRN 0507066
• UNII-E3A2VV18E6
• AI3-26975
• E3A2VV18E6
• DTXSID1027007
• Propanoic acid, 1,1'-anhydride
• EC 204-638-2
• 4-02-00-00722 (Beilstein Handbook Reference)
• propanic anhydride
• Anhydride propionique
• MFCD00009303
• propanoic acid anhydride
• PAH (CHRIS Code)
• (EtCO)2O
• DEA Code 8328
• Propionic anhydride, 97%
• SCHEMBL9276
• Propionic anhydride, >=99%
• PROPANOIC ACID,ANHYDRIDE
• DTXCID507007
• C2H5C(O)OC(O)C2H5
• CHEMBL3186472
• PROPIONIC ANHYDRIDE [MI]
• propanoic acid 1-oxopropyl ester
• PROPIONIC ANHYDRIDE [HSDB]
• Tox21_201029
• NA2496
• STL356492
• AKOS015918323
• UN 2496
• NCGC00248900-01
• NCGC00258582-01
• CAS-123-62-6
• LS-124892
• Propionic anhydride [UN2496] [Corrosive]
• FT-0631715
• P0513
• Propionic anhydride [UN2496] [Corrosive]
• Propionic anhydride, purum, >=96.0% (NT)
• A805127
• Q418066
• F0001-0368
• InChI=1/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.6995	69.95%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8200	82.00%
OATP2B1 inhibitior	-	0.8415	84.15%
OATP1B1 inhibitior	+	0.9569	95.69%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9231	92.31%
P-glycoprotein inhibitior	-	0.9751	97.51%
P-glycoprotein substrate	-	0.9879	98.79%
CYP3A4 substrate	-	0.7441	74.41%
CYP2C9 substrate	-	0.6061	60.61%
CYP2D6 substrate	-	0.8514	85.14%
CYP3A4 inhibition	-	0.9520	95.20%
CYP2C9 inhibition	-	0.8981	89.81%
CYP2C19 inhibition	-	0.9052	90.52%
CYP2D6 inhibition	-	0.9494	94.94%
CYP1A2 inhibition	-	0.9014	90.14%
CYP2C8 inhibition	-	0.9854	98.54%
CYP inhibitory promiscuity	-	0.9215	92.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5708	57.08%
Carcinogenicity (trinary)	Non-required	0.6783	67.83%
Eye corrosion	+	0.9934	99.34%
Eye irritation	+	0.9839	98.39%
Skin irritation	+	0.6120	61.20%
Skin corrosion	+	0.9671	96.71%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7137	71.37%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5551	55.51%
skin sensitisation	-	0.7596	75.96%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.4518	45.18%
Acute Oral Toxicity (c)	III	0.8635	86.35%
Estrogen receptor binding	-	0.9572	95.72%
Androgen receptor binding	-	0.8928	89.28%
Thyroid receptor binding	-	0.8964	89.64%
Glucocorticoid receptor binding	-	0.9279	92.79%
Aromatase binding	-	0.8657	86.57%
PPAR gamma	-	0.8546	85.46%
Honey bee toxicity	-	0.9772	97.72%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7255	72.55%
Fish aquatic toxicity	+	0.8100	81.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.48%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.75%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.06%	99.17%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 31263
• NPASS: NPC203105