C.I. PIGMENT ORANGE 79

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
UNII J7PSW6L868
EPA CompTox DTXSID801036169

Structure

InChI Key SSMSZSIFKGCIHN-UHFFFAOYSA-L
Smiles C1=CC(=CC=C1C(=O)O)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O.C1=CC(=CC=C1C(=O)O)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O.[Sr+2]
InChI
InChI=1S/2C17H12N2O6S.Sr/c2*20-15-8-3-11-9-13(26(23,24)25)6-7-14(11)16(15)19-18-12-4-1-10(2-5-12)17(21)22;/h2*1-9,20H,(H,21,22)(H,23,24,25);/q;;+2/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H22N4O12S2Sr
Molecular Weight 829.97
AlogP 5.46
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 278.9
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 250640-08-5
NORMAN SUSDAT
FDA SRS J7PSW6L868
PubChem 135565143
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