BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Atrazine

Graphical representations:

Atrazine image

Molecular Formula: C8 H14 N5 Cl

Natural Isotopic Abundance Mass: 215.68326

Mono-Isotopic Molecular Masses:

  • C12N14: 215.0937731854
  • C13N14: 223.1206118878
  • C12N15: 220.0789476514
  • C13N15: 228.1057863538

InCHi String: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

canonical and isomeric SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)C

PUBCHEM iupac NAME
6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

PUBCHEM iupac TRADITIONAL NAME
[4-chloro-6-(ethylamino)-s-triazin-2-yl]-isopropyl-amine

PUBCHEM iupac OPENEYE NAME
6-chloro-N4-ethyl-N2-isopropyl-1,3,5-triazine-2,4-diamine

PUBCHEM iupac CAS NAME
6-chloro-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine

PUBCHEM iupac SYSTEMATIC NAME
6-chloranyl-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine

PubChem Substance (SID):   126596875   8145077   159228
PubChem Compound (CID):   2256
KEGG: Compound ID   C06551
CAS Registry IDs:   69771-31-9   12797-72-7   11121-31-6   39400-72-1   1912-24-9   93616-39-8   12040-45-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 1912-24-9   MMCD cq_03731   Sigma-Aldrich 45330_RIEDEL   EPA Pesticide Chemical Code 080803   ChEBI CHEBI:15930   HSDB 413   ZINC ZINC03078958   ChemIDplus 001912249   Caswell No. 063   ChEMBL CHEMBL15063   MMDB 9738.12   EINECS 217-617-8   CCRIS 1025   NIST Chemistry WebBook 2968524498

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.