Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Octanoic acid, 3-(4-(7,8-dichloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl ester, (Z)-2-butenedioate (1:2)
RN: 60811-00-9
InChIKey: JEIQVYLKVDTYHS-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C29-H38-Cl2-N2-O2-S.2C4-H4-O4

Molecular Weight

  • 781.7464
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

  • Octanoic acid, 3-(4-(7,8-dichloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl ester, (Z)-2-butenedioate (1:2)

Registry Numbers

CAS Registry Number

  • 60811-00-9

System Generated Number

  • 0060811009

Molecular Formulas

Molecular Formula

  • C29-H38-Cl2-N2-O2-S.2C4-H4-O4

Molecular Formula Fragments

  • C29-H38-Cl2-N2-O2-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C29H38Cl2N2O2S.2C4H4O4/c1-2-3-4-5-6-12-29(34)35-18-9-13-32-14-16-33(17-15-32)26-19-22-10-7-8-11-27(22)36-28-21-25(31)24(30)20-23(26)28;2*5-3(6)1-2-4(7)8/h7-8,10-11,20-21,26H,2-6,9,12-19H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

JEIQVYLKVDTYHS-LVEZLNDCSA-N

Smiles

CCCCCCCC(=O)OCCCN1CCN(CC1)C2c3c(cc(c(c3)Cl)Cl)Sc4c(cccc4)C2.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2gm/kg (2000mg/kg) PERIPHERAL NERVE AND SENSATION: PARESTHESIS

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Collection of Czechoslovak Chemical Communications. Vol. 41, Pg. 881, 1976.