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Substance Name: 1,2-Propanediol, 3-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-, (Z)-2-butenedioate, hydrate (2:2:1)
RN: 61015-63-2
InChIKey: COTJIZJNFPIRJU-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H25-Cl-N2-O2-S.C4-H4-O4.1/2H2-O

Molecular Weight

  • 521.0311
 
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Names and Synonyms

Synonym

  • VUFB9,474

Systematic Name

  • 1,2-Propanediol, 3-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-, (Z)-2-butenedioate, hydrate (2:2:1)

Registry Numbers

CAS Registry Number

  • 61015-63-2

System Generated Number

  • 0061015632

Molecular Formulas

Molecular Formula

  • C21-H25-Cl-N2-O2-S.C4-H4-O4.1/2H2-O

Molecular Formula Fragments

  • C21-H25-Cl-N2-O2-S
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C21H25ClN2O2S.C4H4O4/c22-16-5-6-21-18(12-16)19(11-15-3-1-2-4-20(15)27-21)24-9-7-23(8-10-24)13-17(26)14-25;5-3(6)1-2-4(7)8/h1-6,12,17,19,25-26H,7-11,13-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

COTJIZJNFPIRJU-WLHGVMLRSA-N

Smiles

c1ccc2c(c1)CC(c3cc(ccc3S2)Cl)N4CCN(CC4)CC(CO)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 61500ug/kg (61.5mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 41, Pg. 443, 1976.