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Simazine-d5

CAT: 0931-TMIJ-0491-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TMIJ-0491-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
220621-41-0
Bioactivity
Simazine-d5 is a deuterated compound of Simazine. Simazine has a CAS number of 122-34-9. Simazine is a chlorotriazine herbicide and pesticide. Simazine may lead to testicular degeneration, neuroendocrine disruption, mammary cancer, and fetal developmental delays.
Smiles
C1(N=C(N=C(NCC)N=1)Cl)NC([2H])([2H])C([2H])([2H])[2H]
Molecular Formula
C7H7D5ClN5
Molecular Weight
206.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Simazine D5
CAS Number220621-41-0
PubChem CID102216116
IUPAC Name6-chloro-2-N-ethyl-4-N-(1,1,2,2,2-pentadeuterioethyl)-1,3,5-triazine-2,4-diamine
Molecular FormulaC7H12ClN5
Molecular Weight206.69
XLogP2.2
Topological Polar Surface Area62.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity131
SMILES
[2H]C([2H])([2H])C([2H])([2H])NC1=NC(=NC(=N1)Cl)NCC
InChI
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)/i1D3,3D2
InChIKey
ODCWYMIRDDJXKW-WNWXXORZSA-N
Chemical Structure
2D Structure
2D structure of Simazine D5
CAS: 220621-41-0
CID: 102216116
Formula: C7H12ClN5
MW: 206.69
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight206.69
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass206.1095068
Monoisotopic Mass206.1095068
Topological Polar Surface Area62.7 Ų
Heavy Atom Count13
Formal Charge0
Complexity131
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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