Details of the Drug

General Information of Drug (ID: DMGUNIL)

• Drug Name: Nitrocatechol sulfate
• Synonyms: Para-Nitrocatechol sulfate; 4-Nitrocatechol sulfate; (2-hydroxy-5-nitrophenyl) hydrogen sulfate; (2-hydroxy-5-nitrophenyl)oxidanesulfonic acid; 1pa9; 2-HYDROXY-5-NITROPHENOL SULFATE, K SALT; 2-Hydroxy-5-nitrophenyl sulfate; 2-hydroxy-5-nitrophenyl hydrogen sulfate; 4-Nitro-1,2-benzenediol, 2-(hydrogen sulfate); 4-Nitrocatechol 2-sulfate; AC1L4XH3; AC1Q6XY7; CHEBI:41733; CSN; CTK4C4465; DB01800; DTXSID50146785; N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM; UNII-HD9MHQ536A; HD9MHQ536A; SCHEMBL4308319; ZINC2046903
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 235.17
  Logarithm of the Partition Coefficient (xlogp); 0.4
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C6H5NO7S
  IUPAC Name: (2-hydroxy-5-nitrophenyl) hydrogen sulfate
  Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O
  InChI: XMCCOOONGGUOLA-UHFFFAOYSA-N
  InChIKey: 1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
• Cross-matching ID:
  PubChem CID: 165879
  ChEBI ID: CHEBI:41733
  CAS Number: 10485-66-2
  DrugBank ID: DB01800
  INTEDE ID: DR2063

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Telethon sulfatase (ARSK) Main DME	DEEGA13	ARSK_HUMAN	Substrate	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Steryl-sulfatase (STS)	OTXTJQPC	STS_HUMAN	Gene/Protein Processing	[2]

References

• [1] Arylsulfatase K, a novel lysosomal sulfatase. J Biol Chem. 2013 Oct 18;288(42):30019-28.
• [2] Simultaneous azo-coupling method for an estrogen sulfatase in human tissues. Histochemistry. 1983;78(2):241-9. doi: 10.1007/BF00489502.