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Sulfasalazine 1g

CAT: 0628-A10876-1000Size: 1000 mgDry Ice: NoHazardous: No
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CAT#:0628-A10876-1000Size:1000 mg
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CAS Number
599-79-1

Chemical Information

Sulfasalazine

Sulfasalazine (salicylazosulfapyridine) can cause cancer according to The National Toxicology Program. It can cause male reproductive toxicity according to state or federal government labeling requirements.

CAS Number599-79-1
PubChem CID5339
IUPAC Name2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
Molecular FormulaC18H14N4O5S
Molecular Weight398.4
XLogP-0.7
Topological Polar Surface Area150
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity657
SMILES
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)
InChIKey
NCEXYHBECQHGNR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sulfasalazine
CAS: 599-79-1
CID: 5339
Formula: C18H14N4O5S
MW: 398.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.4
XLogP3-0.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass398.06849073
Monoisotopic Mass398.06849073
Topological Polar Surface Area150 Ų
Heavy Atom Count28
Formal Charge0
Complexity657
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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