structural formula
| business number | 01ax |
|---|---|
| molecular formula | c20h44n8·h2so4 |
| molecular weight | 494.70 |
| label |
guanethidine, 1-(2-guanidineethyl)azacyclooctane, 2-(1′-azacyclooctyl)ethylguanidine hemisulfate, 2-(1-n,n-heptamethyleneimino)ethylguanidine hemisulfate |
numbering system
cas number:60-02-6
mdl number:mfcd00079332
einecs number:200-452-0
rtecs number:mf3240000
brn number:none
pubchem id:none
physical property data
none yet
toxicological data
1, acute toxicity: rat oral ld50: 1mg/kg; rat intravenous ld50: 23mg/kg; mouse intravenous oral ld50: 1100mg/kg; mouse abdominal cavity ld50: 112mg/kg;
mouse subcutaneous ld50: 278mg/kg; mouse intravenous ld50：18mg/kg
2, other multiple dose toxicity: rats abdominal tdlo: 3680mg/kg/92d-i
3, reproductive toxicity: mentdlo: 391 mg/kg, 78 weeks before mating; rat intramuscular tdlo: 1400 mg/kg, 56 days before mating; female rats parenteral tdlo: 900mg/kg, 1-22 days after conception
ecological data
none yet
molecular structure data
none yet
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp):
2. number of hydrogen bond donors: 6
3. number of hydrogen bond acceptors: 12
4. number of rotatable chemical bonds: 6
5. number of tautomers: 3
6. topological molecular polar surface area (tpsa):210
7. number of heavy atoms: 33
8. surface charge: 0
9. complexity: 248
10. number of isotope atoms: 0
11. determine the number of atomic stereocenters: 0
12. the number of uncertain atomic stereocenters: 0
13. determine the number of stereocenters of chemical bonds: 0
14. uncertain number of chemical bond stereocenters: 0
<p class=msonormal style="margin: 0cm 0cmsp; topological molecular polar surface area (tpsa): 210
7. number of heavy atoms: 33
8. surface charge: 0
9. complexity: 248
10. number of isotope atoms: 0
11. determine the number of atomic stereocenters: 0
12. the number of uncertain atomic stereocenters: 0
13. determine the number of stereocenters of chemical bonds: 0
14. uncertain number of chemical bond stereocenters: 0
15. number of covalent bond units: 3
properties and stability
none yet
storage method
none yet
synthesis method
none yet
purpose
none yet
0pt 36pt; text-indent: -18pt; text-align: left; mso-list: l0 level1 lfo1; tab-stops: list 36.0pt; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto” align=left>15. number of covalent bond units: 3
properties and stability
none yet
storage method
none yet
synthesis method
none yet
purpose
none yet
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