InChI=1/C5H8I4/c6-1-5(2-7,3-8)4-9/h1-4H2

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Search term: HPMGSGCDKVCZHC-UHFFFAOYAZ
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Inherent Properties, Identifiers and References

ChemSpider ID:	66350
Empirical Formula:	C₅H₈I₄
Molecular Weight:	575.7349
Nominal Mass:	576 Da
Average Mass:	575.7349 Da
Monoisotopic Mass:	575.68044 Da

Systematic Name:

1,3-diiodo-2,2-bis(iodomethyl)propane

SMILES:

ICC(CI)(CI)CI

InChI:

InChI=1/C5H8I4/c6-1-5(2-7,3-8)4-9/h1-4H2

InChIKey:

HPMGSGCDKVCZHC-UHFFFAOYAZ

Std. InChI:

InChI=1S/C5H8I4/c6-1-5(2-7,3-8)4-9/h1-4H2

Std. InChIKey:

HPMGSGCDKVCZHC-UHFFFAOYSA-N

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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,3-Diiodo-2,2-bis(iodomethyl)propane

propane, 1,3-diiodo-2,2-bis(iodomethyl)-

1522-88-9 [RN]

2,2-Bis(Jodmethyl)-1,3-dijodpropan

4-01-00-00338 (Beilstein Handbook Reference) [Beilstein]

Methane, tetrakis(iodomethyl)-

Pentaerythrityl iodide

Pentaerythrityl tetraiodide

Pentaerythryl tetraiodide

Propane, 1, 3-diiodo-2,2-bis (iodomethyl)-

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Database ID(s)

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ACD/Labs Predicted Properties

ACD/LogP:	5.39	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	5.39	ACD/LogD (pH 7.4):	5.39
ACD/BCF (pH 5.5):	7307.37	ACD/BCF (pH 7.4):	7307.37
ACD/KOC (pH 5.5):	20289.48	ACD/KOC (pH 7.4):	20289.48
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	0 Å²
Index of Refraction:	1.764	Molar Refractivity:	77.05 cm³
Molar Volume:	186.4 cm³	Polarizability:	30.54 10^-24cm³
Surface Tension:	61.5 dyne/cm	Density:	3.088 g/cm³
Flash Point:	281.8 °C	Enthalpy of Vaporization:	73.63 kJ/mol
Boiling Point:	497.4 °C at 760 mmHg	Vapour Pressure:	1.53E-09 mmHg at 25°C

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8, 0, 0, 0, 0, 0, 0, 0, 0, 12, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.98
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.92
Kinases	EGFr, epidermal growth factor receptor	1m17	0.71
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.69
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.45
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.30
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.21
Serine Proteases	Thrombin	1ba8	0.13
Serine Proteases	FXa, factor Xa	1f0r	0.04
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00