Butyric anhydride

Details

• Internal ID: 156e6890-8869-4c25-8a01-8ffd26d9526e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: butanoyl butanoate
• InChI: InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3
• InChI Key: YHASWHZGWUONAO-UHFFFAOYSA-N
• Popularity: 310 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₃
• Molecular Weight: 158.19 g/mol
• Exact Mass: 158.094294304 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• Butanoic anhydride
• n-Butyric anhydride
• butanoyl butanoate
• Butanoic acid, anhydride
• Butyric acid anhydride
• Butyryl oxide
• n-Butyric acid anhydride
• Butyranhydrid
• Butyric anhydride N
• Butyranhydrid [Czech]
• Caswell No. 132A
• Anhydrid kyseliny maselne
• n-Butanoic anhydride
• Butanoic acid, 1,1'-anhydride
• HSDB 5369
• Anhydrid kyseliny maselne [Czech]
• EINECS 203-383-4
• UNII-A88LE742VX
• UN2739
• EPA Pesticide Chemical Code 077705
• BRN 1099474
• A88LE742VX
• DTXSID8026729
• BUTYRIC ANHYDRIDE [MI]
• DTXCID206729
• BUTYRIC ANHYDRIDE [HSDB]
• EC 203-383-4
• 4-02-00-00802 (Beilstein Handbook Reference)
• UN 2739
• nButyric anhydride
• nButyric acid anhydride
• BUTANOYL ANHYDRIDE
• RefChem:122361
• 203-383-4
• InChI=1/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H
• YHASWHZGWUONAO-UHFFFAOYSA-N
• 106-31-0
• Butanoic acid anhydride
• MFCD00009389
• Butyric anhydride, 98%
• Ethyl butyryl acetate
• Butyric anhydride, 99%
• SCHEMBL8158
• butanoic acid 1-oxobutyl ester
• CHEMBL1566369
• Tox21_201086
• SBB040852
• STL194304
• AKOS000269029
• NCGC00091001-01
• NCGC00091001-02
• NCGC00091001-03
• NCGC00258638-01
• CAS-106-31-0
• LS-13480
• Butyric anhydride [UN2739] [Corrosive]
• B0766
• Butyric anhydride, purum, >=97.0% (NT)
• NS00006505
• A801416
• F520897
• Q5003196
• F0001-0116

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	+	0.8249	82.49%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7350	73.50%
OATP2B1 inhibitior	-	0.8438	84.38%
OATP1B1 inhibitior	+	0.9310	93.10%
OATP1B3 inhibitior	+	0.9582	95.82%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9316	93.16%
P-glycoprotein inhibitior	-	0.9631	96.31%
P-glycoprotein substrate	-	0.9721	97.21%
CYP3A4 substrate	-	0.7116	71.16%
CYP2C9 substrate	-	0.6061	60.61%
CYP2D6 substrate	-	0.8514	85.14%
CYP3A4 inhibition	-	0.9525	95.25%
CYP2C9 inhibition	-	0.8813	88.13%
CYP2C19 inhibition	-	0.8951	89.51%
CYP2D6 inhibition	-	0.9524	95.24%
CYP1A2 inhibition	-	0.7818	78.18%
CYP2C8 inhibition	-	0.9702	97.02%
CYP inhibitory promiscuity	-	0.9311	93.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5366	53.66%
Carcinogenicity (trinary)	Non-required	0.5971	59.71%
Eye corrosion	+	0.9880	98.80%
Eye irritation	+	0.9903	99.03%
Skin irritation	-	0.6436	64.36%
Skin corrosion	+	0.9525	95.25%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7048	70.48%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5676	56.76%
skin sensitisation	-	0.8085	80.85%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.8465	84.65%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.5641	56.41%
Acute Oral Toxicity (c)	IV	0.6224	62.24%
Estrogen receptor binding	-	0.9305	93.05%
Androgen receptor binding	-	0.9192	91.92%
Thyroid receptor binding	-	0.8129	81.29%
Glucocorticoid receptor binding	-	0.9393	93.93%
Aromatase binding	-	0.9262	92.62%
PPAR gamma	-	0.9327	93.27%
Honey bee toxicity	-	0.9710	97.10%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5787	57.87%
Fish aquatic toxicity	+	0.8703	87.03%

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	93.08%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.91%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.65%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	83.78%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.70%	96.95%

Plants that contains it

• Glycyrrhiza glabra

Cross-Links

• PubChem: 7798
• LOTUS: LTS0025813
• wikiData: Q5003196