SODIUM

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Keyword(s): Drinking Water Chemicals
Molecule Category Salt-form
UNII 9NEZ333N27
EPA CompTox DTXSID1049774

Structure

InChI Key HKGIEHKHLCIXAZ-UHFFFAOYSA-N
Smiles c1cc(c(cc1N=c1nc(Cl)nc([nH]1)/N=N/c1cc(c(cc1S(=O)(=O)OCCS(=O)(=O)[O-])S(=O)(=O)[O-])N)NC(=N)[O-])/N=N/c1cc2c(cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])cc1S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C34H29ClN12O19S6.Na/c35-31-41-33(38-17-1-3-18(4-2-17)44-46-26-14-22(36)28(70(58,59)60)15-30(26)72(64,65)66-7-8-67(49,50)51)43-34(42-31)39-19-5-6-23(24(11-19)40-32(37)48)45-47-25-13-21-16(10-29(25)71(61,62)63)9-20(68(52,53)54)12-27(21)69(55,56)57;/h1-6,9-15H,7-8,36H2,(H3,37,40,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,38,39,41,42,43);/q;+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H19ClN11Na5O19S6
Molecular Weight 1158.96
AlogP 1.49
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 17.0
Polar Surface Area 512.75
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 7440-23-5
NORMAN SUSDAT
FDA SRS 9NEZ333N27
PubChem 134693638
ChemSpider 23622209.0
CONTENTS