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Substance Name: Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)
RN: 34775-68-3
InChIKey: SNFWLELDQDUYTH-SPIKMXEPSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C30-H33-Cl-N2-O5-S.2C4-H4-O4

Molecular Weight

  • 801.262
 
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Names and Synonyms

  • Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)

Registry Numbers

CAS Registry Number

  • 34775-68-3

System Generated Number

  • 0034775683

Molecular Formulas

Molecular Formula

  • C30-H33-Cl-N2-O5-S.2C4-H4-O4

Molecular Formula Fragments

  • C30-H33-Cl-N2-O5-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C30H33ClN2O5S.2C4H4O4/c1-35-25-17-21(18-26(36-2)29(25)37-3)30(34)38-15-14-32-10-12-33(13-11-32)24-16-20-6-4-5-7-27(20)39-28-9-8-22(31)19-23(24)28;2*5-3(6)1-2-4(7)8/h4-9,17-19,24H,10-16H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-

InChIKey

SNFWLELDQDUYTH-SPIKMXEPSA-N

Smiles

N1(CCN(CCOC(=O)c2cc(OC)c(OC)c(c2)OC)CC1)[C@@H]1c2cc(ccc2Sc2c(C1)cccc2)Cl.C(\C=C/C(=O)O)(O)=O.C(\C=C/C(=O)O)(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 591mg/kg (591mg/kg) BEHAVIORAL: ATAXIA Collection of Czechoslovak Chemical Communications. Vol. 36, Pg. 2226, 1971.