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
Structure
3D MOL 2D MOL
#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
InChI=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
InChIKey
IIPZYDQGBIWLBU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14994
ChEBI ID
CHEMBL81883
CAS Number
1420-07-1
INTEDE ID
DR2377
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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