C.I. PIGMENT RED 53

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Keyword(s): Plastic additives ; Drinking Water Chemicals ; Food Contact Chemicals
Molecule Category Free-form
UNII LD7P3TL2DQ
EPA CompTox DTXSID6062173

Structure

InChI Key POJOORKDYOPQLS-UHFFFAOYSA-L
Smiles [Ba+2].O=S(=O)([O-])C1=CC(Cl)=C(C=C1N=NC2=C(O)C=CC=3C=CC=CC32)C.O=S(=O)([O-])C1=CC(Cl)=C(C=C1N=NC2=C(O)C=CC=3C=CC=CC32)C
InChI
InChI=1/2C17H13ClN2O4S.Ba/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H13ClN2O4S
Molecular Weight 887.95
AlogP 8.98
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 204.3
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 2092-56-0
NORMAN SUSDAT
FDA SRS LD7P3TL2DQ
PubChem 21239
ChemSpider 21172119.0
CONTENTS