Bis(1-iodoethyl)peroxyanhydride

ChemSpider ID: 13364490
Molecular Formula: C₆H₈I₂O₄
Monoisotopic mass: 397.851166 Da
Systematic name

Bis(1-iodoethyl)peroxyanhydride
SMILES and InChIs

SMILES:

IC(C)C(=O)OOC(=O)C(C)I Copied

Std. InChI:

InChI=1S/C6H8I2O4/c1-3(7)5(9)11-12-6(10)4(2)8/h3-4H,1-2H3 Copied

Std. InChIKey:

BMJXBGRASWTYJG-UHFFFAOYSA-N Copied

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

ACD/LogP:	2.755	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.76	ACD/LogD (pH 7.4):	2.76
ACD/BCF (pH 5.5):	73.14	ACD/BCF (pH 7.4):	73.14
ACD/KOC (pH 5.5):	751.58	ACD/KOC (pH 7.4):	751.58
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.601	Molar Refractivity:	59.252 cm³
Molar Volume:	172.946 cm³	Polarizability:	23.489 10^-24cm³
Surface Tension:	51.3940010070801 dyne/cm	Density:	2.301 g/cm³
Flash Point:	138.275 °C	Enthalpy of Vaporization:	54.544 kJ/mol
Boiling Point:	305.025 °C at 760 mmHg	Vapour Pressure:	0.00100000004749745 mmHg at 25°C

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Spectra

CIFs

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	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
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Serine Proteases	FXa, factor Xa	1f0r	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	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
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00

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Bis(1-iodoethyl)peroxyanhydride

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Std. InChI:

Std. InChIKey:

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Properties

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Bis(1-iodoethyl)peroxyanhydride

SMILES:

Std. InChI:

Std. InChIKey:

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Properties

Spectra

CIFs

Patents

Pharmacological Links

SimBioSys LASSO

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