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structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

numbering system

cas number:129-17-9

mdl number:mfcd00012119

einecs number:204-934-1

rtecs number:bp6830000

brn number:none

pubchem number:24851867

physical property data

none yet

toxicological data

, acute toxicity: men intravenously ldlo: 33ug/kg

rat oral ld: >3gm/kg

rat intravenous ld5o: 5gm/kg

mouse transabdominal ld5o: 3gm/kg

mouse intravenously ld5o: 1200mg/kg

2, other multiple dose toxicity: rat inhalationtclo：110mg/m³/13w-i

3, tumorigenicity: rats subcutaneously tdlo: 3000mg/kg/33w-i

rat intramuscular tdlo: 2070mg/kg/50w-i

rat subcutaneous td: 4050mg/kg/45w-i

4, mutagenicity: salmonella gene mutation testing system: 1mg/plate

mouse abdominal micronucleus test: 200mg/kg

ecological data

none yet

molecular structure data

none yet

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 7

4. number of rotatable chemical bonds: 7

5. number of tautomers: none

6. topological molecule polar surface area 137

7. number of heavy atoms: 38

8. surface charge: 0

9. complexity: 1040

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 2

properties and stability

none yet

storage method

none yet

synthesis method

none yet

purpose

none yet