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1607-01-8 | 1,3-Propanediol, 2,2-bis(hydroxymethyl)-, 1,3-dinitrate
CAS No: 1607-01-8 Catalog No: AG001S5A MDL No:
Product Description
Catalog Number:
AG001S5A
Chemical Name:
1,3-Propanediol, 2,2-bis(hydroxymethyl)-, 1,3-dinitrate
CAS Number:
1607-01-8
Molecular Formula:
C5H10N2O8
Molecular Weight:
226.1415
IUPAC Name:
[2,2-bis(hydroxymethyl)-3-nitrooxypropyl] nitrate
InChI:
InChI=1S/C5H10N2O8/c8-1-5(2-9,3-14-6(10)11)4-15-7(12)13/h8-9H,1-4H2
InChI Key:
LHSHCLPXMPQXCS-UHFFFAOYSA-N
SMILES:
OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO
UNII:
1U685G1XE6
Properties
Complexity:
196
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.044g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
226.141g/mol
Monoisotopic Mass:
226.044g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
151A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
Literature
| Title | Journal |
|---|---|
| NO donors. Part 18: Bioactive metabolites of GTN and PETN--synthesis and vasorelaxant properties. | Bioorganic & medicinal chemistry letters 20090601 |
| Degradation of pentaerythritol tetranitrate (PETN) by granular iron. | Environmental science & technology 20080615 |
| Oxidative stress and mitochondrial aldehyde dehydrogenase activity: a comparison of pentaerythritol tetranitrate with other organic nitrates. | Molecular pharmacology 20041201 |
| The effect of high-dose pentaerythritol tetranitrate on the development of nitrate tolerance in rabbits. | Naunyn-Schmiedeberg's archives of pharmacology 20010901 |
| Sequence and properties of pentaerythritol tetranitrate reductase from Enterobacter cloacae PB2. | Journal of bacteriology 19961101 |
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