1,1,3-Trinitro-1,2,3-propanetriol

ChemSpider ID: 20473653
Molecular Formula: C₃H₅N₃O₉
Monoisotopic mass: 227.002579 Da
Systematic name

1,1,3-Trinitro-1,2,3-propanetriol
SMILES and InChIs

SMILES:

O=N(=O)C(O)(N(=O)=O)C(O)C(O)N(=O)=O Copied

Std. InChI:

InChI=1S/C3H5N3O9/c7-1(2(8)4(10)11)3(9,5(12)13)6(14)15/h1-2,7-9H Copied

Std. InChIKey:

BSSHWZXUHNBLKZ-UHFFFAOYSA-N Copied

Names and Identifiers

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

ACD/LogP:	7.787	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	3.36	ACD/LogD (pH 7.4):	2.71
ACD/BCF (pH 5.5):	18.16	ACD/BCF (pH 7.4):	4.06
ACD/KOC (pH 5.5):	15.28	ACD/KOC (pH 7.4):	3.41
#H bond acceptors:	12	#H bond donors:	3
#Freely Rotating Bonds:	8	Polar Surface Area:	198.15 Å²
Index of Refraction:	1.619	Molar Refractivity:	38.503 cm³
Molar Volume:	109.711 cm³	Polarizability:	15.264 10^-24cm³
Surface Tension:	125.484001159668 dyne/cm	Density:	2.07 g/cm³
Flash Point:	222.959 °C	Enthalpy of Vaporization:	86.982 kJ/mol
Boiling Point:	488.796 °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
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.98
Other Enzymes	HIVPR, HIV protease	1hpx	0.83
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.39
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.09
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.05
Kinases	SRC, tyrosine kinase SRC	2src	0.04
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.03
Other Enzymes	NA, neuraminidase	1a4g	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Serine Proteases	Thrombin	1ba8	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Serine Proteases	FXa, factor Xa	1f0r	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
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Serine Proteases	Trypsin	1bju	0.00

Curation

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1,1,3-Trinitro-1,2,3-propanetriol

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Std. InChI:

Std. InChIKey:

Names and Identifiers

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Properties

Spectra

CIFs

Patents

Pharmacological Links

SimBioSys LASSO

Curation

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1,1,3-Trinitro-1,2,3-propanetriol

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Std. InChI:

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