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4-Acetoxy-3-hydroxy-4-oxobutanoate

ChemSpider ID: 11372954
Molecular Formula: C₆H₇O₆
Monoisotopic mass: 175.024811 Da
Systematic name

4-Acetoxy-3-hydroxy-4-oxobutanoate
SMILES and InChIs

SMILES:

O=C([O-])CC(O)C(=O)OC(C)=O Copied

Std. InChI:

InChI=1S/C6H8O6/c1-3(7)12-6(11)4(8)2-5(9)10/h4,8H,2H2,1H3,(H,9,10)/p-1 Copied

Std. InChIKey:

NJIXAAMXEPIITB-UHFFFAOYSA-M Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-1.034	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-2.90	ACD/LogD (pH 7.4):	-4.49
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	6	#H bond donors:	2
#Freely Rotating Bonds:	6	Polar Surface Area:	103.73 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	138.965 °C	Enthalpy of Vaporization:	66.363 kJ/mol
Boiling Point:	330.149 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

Patents

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Kinases	TK, thymidine kinase	1kim	0.06
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.05
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.05
Other Enzymes	NA, neuraminidase	1a4g	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	Thrombin	1ba8	0.00

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4-Acetoxy-3-hydroxy-4-oxobutanoate

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Std. InChI:

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Properties

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4-Acetoxy-3-hydroxy-4-oxobutanoate

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Std. InChI:

Std. InChIKey:

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Properties

Spectra

CIFs

Patents

Pharmacological Links

SimBioSys LASSO

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