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| CAS No.: | 91-71-4 |
|---|---|
| Name: | Thio-Carbamisin |
| Molecular Structure: | |
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| Formula: | C21H17 As N2 O5 S2 |
| Molecular Weight: | 516.44 |
| Synonyms: | Benzoicacid, o-mercapto-, diester with dithio-p-ureidobenzenearsonous acid (7CI,8CI);Benzenearsonous acid, dithio-p-ureido-, diester with o-mercaptobenzoic acid;(p-Ureidobenzenearsylenedithio)di-o-benzoic acid;(p-Ureidophenylarsylenedithio)di-o-benzoic acid; 4-Carbamidophenylbis[o-carboxyphenylthio]arsenite; NSC 523316; Thiocarbamisin; Thiocarbamizine;o-Mercaptobenzoic acid, diester with dithio-p-ureidobenzenearsonous acid |
| Safety: | Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of As, SOx, and NOx. See also MERCAPTANS and ARSENIC COMPOUNDS. |
| PSA: | 180.32000 |
| LogP: | 4.62670 |
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Chemistry
Molecule structure of Thiocarbamizine (CAS NO.91-71-4):
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IUPAC Name: 2-[[4-(carbamoylamino)phenyl]-(2-carboxyphenyl)sulfanylarsanyl] sulfanylbenzoic acid
Molecular Weight: 516.42168 g/mol
Molecular Formula: C21H17AsN2O5S2
H-Bond Donor: 4
H-Bond Acceptor: 5
Rotatable Bond Count: 8
Tautomer Count: 3
Exact Mass: 515.979484
MonoIsotopic Mass: 515.979484
Topological Polar Surface Area: 130
Heavy Atom Count: 31
Complexity: 611
Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)S[As](C2=CC=C(C=C2)NC(=O)N)SC3=CC=CC=C3C(=O)O
InChI: InChI=1S/C21H17AsN2O5S2/c23-21(29)24-14-11-9-13(10-12-14)22(30-17-7-3-1-5-15(17)19(25)26)31-18-8-4-2-6-16(18)20(27)28/h1-12H,(H,25,26)(H,27,28)(H3,23,24,29)
InChIKey of Thiocarbamizine (CAS NO.91-71-4): HVHVTGIAAGQNOB-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:1220 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 91 (1947),112. | ||
| 2. | ipr-rat LD50:76 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 91 (1947),112. | ||
| 3. | ivn-rat LD50:70 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 91 (1947),112. | ||
| 4. | ipr-mus LD50:265 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 91 (1947),112. | ||
| 5. | ivn-mus LD50:120 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 91 (1947),112. | ||
| 6. | ivn-rbt LDLo:100 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 91 (1947),112. |
Consensus Reports
Arsenic and its compounds are on the Community Right-To-Know List.
Safety Profile
Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of As, SOx, and NOx. See also MERCAPTANS and ARSENIC COMPOUNDS.
Standards and Recommendations
OSHA PEL: TWA 0.5 mg(As)/m3
ACGIH TLV: BEI: 35 µ (As)/L inorganic arsenic and methylated metabolites in urine
Specification
Thiocarbamizine (CAS NO.91-71-4) is also called (p-Ureidobenzenearsylenedithio)di-o-benzoic acid ; (p-Ureidophenylarsylenedithio)di-o-benioic acid ; (p-Ureidophenylarsylenedithio)di-o-benzoic acid ; 4-Carbamidophenyl bis(o-carboxyphenylthio)arsenite ; Benzenearsonous acid, dithio-p-ureido-, diester with o-mercaptobenzoic acid ; Benzoic acid, 2,2'-(((4-((aminocarbonyl)amino)phenyl)arsinidenebis(thio))bis) ; Benzoic acid, o-mercapto-, S,S-diester with dithio-p-
ureidobenzenearsonous acid ; Chemotherapy Center No. 1037 ; NSC 523316 ; Thiocarbamisin ; o-Mercaptobenzoic acid, diester with dithio-p-ureidobenzenearsonous acid ; p-(Bis(o-carboxyphenylmercapto)-arsino)-phenylurea ; p-Carbamidophenyl-bis(2-carboxyphenylmercapto)arsine ; p-Carbamidophenyl-di(1'-carboxyphenyl-2') thioarsenite .