ETHYLDIMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM ETHYL SULPHATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID7065380

Structure

InChI Key QUUVXPUXYIWGHA-UHFFFAOYSA-M
Smiles O=C(OCC[N+](C)(C)CC)C(=C)C.O=S(=O)([O-])OCC
InChI
InChI=1/C10H20NO2.C2H6O4S/c1-6-11(4,5)7-8-13-10(12)9(2)3;1-2-6-7(3,4)5/h2,6-8H2,1,3-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20NO2
Molecular Weight 311.14
AlogP 0.69
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 92.73
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 13223-03-5
NORMAN SUSDAT
PubChem 83244
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