Vinylene carbonate

Details

• Internal ID: 1d54b141-f500-428b-8e93-d6093233dd49
• Taxonomy: Organic acids and derivatives > Organic carbonic acids and derivatives > Carbonic acid diesters
• IUPAC Name: 1,3-dioxol-2-one
• SMILES (Canonical): C1=COC(=O)O1
• SMILES (Isomeric): C1=COC(=O)O1
• InChI: InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H
• InChI Key: VAYTZRYEBVHVLE-UHFFFAOYSA-N
• Popularity: 413 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₂O₃
• Molecular Weight: 86.05 g/mol
• Exact Mass: 86.000393922 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.23
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1,3-Dioxol-2-one
• 872-36-6
• Vinyl carbonate
• Carbonic acid, cyclic vinylene ester
• MFCD00005380
• 1X0ZZF9WFV
• 2H-1,3-dioxol-2-one
• NSC-20980
• NSC-47201
• Vinylene carbonate (stabilized with BHT)
• WLN: T5OVOJ
• vinylenecarbonate
• EINECS 212-825-5
• NSC 20980
• NSC 47201
• BRN 0105683
• C3H2O3
• starbld0011148
• UNII-1X0ZZF9WFV
• EC 212-825-5
• DTXSID1074888
• VAYTZRYEBVHVLE-UHFFFAOYSA-
• Carbonic acid, cyclicvinylene ester
• AMY10397
• NSC20980
• NSC47201
• LBG-84922
• AKOS015855830
• CS-W013752
• SB66334
• SY001314
• CYCLIC VINYLENE ESTER CARBONIC ACID
• FT-0602615
• V0015
• Vinylene carbonate, purum, >=97.0% (GC)
• EN300-120679
• A842047
• Q2802973
• W-104038
• InChI=1/C3H2O3/c4-3-5-1-2-6-3/h1-2H
• Vinylene carbonate, contains <=2% BHT as stabilizer, 97%
• Vinylene carbonate, 99.5%, acid <200 ppm, H2O <100 ppm
• Vinylene carbonate, contains 80 ppm BHT as stabilizer, 99%
• 25747-73-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.5128	51.28%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7468	74.68%
OATP2B1 inhibitior	-	0.8754	87.54%
OATP1B1 inhibitior	+	0.9738	97.38%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9585	95.85%
P-glycoprotein inhibitior	-	0.9800	98.00%
P-glycoprotein substrate	-	0.9980	99.80%
CYP3A4 substrate	-	0.8253	82.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7906	79.06%
CYP3A4 inhibition	-	0.9281	92.81%
CYP2C9 inhibition	-	0.9083	90.83%
CYP2C19 inhibition	-	0.7794	77.94%
CYP2D6 inhibition	-	0.8772	87.72%
CYP1A2 inhibition	-	0.6112	61.12%
CYP2C8 inhibition	-	0.9965	99.65%
CYP inhibitory promiscuity	-	0.8924	89.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8517	85.17%
Carcinogenicity (trinary)	Warning	0.4342	43.42%
Eye corrosion	+	0.6965	69.65%
Eye irritation	+	0.9858	98.58%
Skin irritation	+	0.6486	64.86%
Skin corrosion	-	0.8115	81.15%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8339	83.39%
Micronuclear	+	0.5481	54.81%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	+	0.4921	49.21%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6575	65.75%
Acute Oral Toxicity (c)	II	0.4715	47.15%
Estrogen receptor binding	-	0.9471	94.71%
Androgen receptor binding	-	0.9309	93.09%
Thyroid receptor binding	-	0.8995	89.95%
Glucocorticoid receptor binding	-	0.9002	90.02%
Aromatase binding	-	0.8730	87.30%
PPAR gamma	-	0.8990	89.90%
Honey bee toxicity	-	0.9030	90.30%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7273	72.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.67%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.71%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13385
• LOTUS: LTS0185576
• wikiData: Q2802973