Details of the Drug

General Information of Drug (ID: DM8CSOJ)

• Drug Name: Dinoterb
• Synonyms: DINOTERB; Dinoterb [BSI:ISO]; Dinoterbe; Dinoterbe [ISO-French]; EPA Pesticide Chemical Code 228400; Herbogil; Phenol, 2-tert-butyl-4,6-dinitro-; Phenol, o-t-butyl-4,6-dinitro-; Phenol, o-tert-butyl-4,6-dinitro-; Stirpan forte; 1420-07-1; 2,4-Dinitro-6-tert-butylphenol; 2-(1,1-Dimethylethyl)-4,6-dinitrophenol; 2-tert-Butyl-4,6-dinitrophenol; 2-tert-Butyl-4,6-dinitrophenol [ISO]; 2O5H456CFI; BRN 1887173; Caswell No. 392F; Dntbp; EINECS 215-813-8; HSDB 1598; NSC 166496; Phenol, 2-(1,1-dimethylethyl)-4,6-dinitro-; UNII-2O5H456CFI
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 240.21
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C10H12N2O5
  IUPAC Name: 2-tert-butyl-4,6-dinitrophenol
  Canonical SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O
  InChI: IIPZYDQGBIWLBU-UHFFFAOYSA-N
  InChIKey: 1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3
• Cross-matching ID:
  PubChem CID: 14994
  ChEBI ID: CHEBI:81883
  CAS Number: 1420-07-1
  INTEDE ID: DR2377

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 BM3 (cypBM3) Main DME	DEMQRS9	M9TKI6_BACME	Substrate	[1]

References

• [1] PEGylation of cytochrome P450 enhances its biocatalytic performance for pesticide transformation. Int J Biol Macromol. 2017 Dec;105(Pt 1):163-170.