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English
8-(4-Sulfophenyl)theophylline
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
336.05284048399994
dalton
1 reference
based on heuristic
inferred from InChI
chemical formula
C₁₃H₁₂N₄O₅S
0 references
canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O
0 references
Identifiers
InChI
InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)
0 references
InChIKey
LXJSJIXZOAMHTG-UHFFFAOYSA-N
0 references
CAS Registry Number
80206-91-3
1 reference
stated in
CAS Common Chemistry
retrieved
6 April 2021
reference URL
https://commonchemistry.cas.org/detail?cas_rn=80206-91-3
InChIKey
LXJSJIXZOAMHTG-UHFFFAOYSA-N
PubChem CID
1908
1 reference
matched by identifier from
InChIKey
InChIKey
LXJSJIXZOAMHTG-UHFFFAOYSA-N
UniChem compound ID
519428
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID90230152
1 reference
matched by identifier from
InChIKey
InChIKey
LXJSJIXZOAMHTG-UHFFFAOYSA-N
DSSTOX compound identifier
DTXCID90152643
0 references
Human Metabolome Database ID
HMDB0247413
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
LXJSJIXZOAMHTG-UHFFFAOYSA-N
Probes And Drugs ID
PD015424
0 references
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