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Basic Information
CAS No.: 26932-45-6
Name: D-Selenocystine
Article Data: 24
Molecular Structure:
Molecular Structure of 26932-45-6 (D-Selenocystine)
Formula: C6H12 N2 O4 Se2
Molecular Weight: 334.092
Synonyms: Alanine,3,3'-diselenodi-, D- (8CI); D-Selenocystine
Density: g/cm3
Boiling Point: 538.3°Cat760mmHg
Flash Point: 279.3°C
Safety: A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx and Se.
PSA: 126.64000
LogP: -0.62920
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Chemistry

Molecule structure of D-Selenocystine (CAS NO.26932-45-6) :

IUPAC Name: (2S)-2-amino-3-[(2S)-2-amino-3-hydroxy-3-oxopropyl]diselanylpropanoic acid 
Molecular Weight: 334.09048 g/mol
Molecular Formula: C6H12N2O4Se2 
Boiling Point: 538.3 °C at 760 mmHg
Flash Point: 279.3 °C
Enthalpy of Vaporization: 89.19 kJ/mol
Vapour Pressure: 5.12E-13 mmHg at 25 °C
H-Bond Donor: 4
H-Bond Acceptor: 6
Rotatable Bond Count: 7
Exact Mass: 335.91275
MonoIsotopic Mass: 335.91275
Topological Polar Surface Area: 127
Heavy Atom Count: 14
Complexity: 192
Defined Atom StereoCenter Count: 2
Canonical SMILES: C(C(C(=O)O)N)[Se][Se]CC(C(=O)O)N
Isomeric SMILES: C([C@H](C(=O)O)N)[Se][Se]C[C@H](C(=O)O)N
InChI: InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1
InChIKey of D-Selenocystine (CAS NO.26932-45-6) : JULROCUWKLNBSN-QWWZWVQMSA-N

Toxicity Data With Reference

1.    

ipr-rat LD50:8463 µg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 108 (1953),437.

Safety Profile

A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx and Se.

Standards and Recommendations

ACGIH TLV: TWA 0.2 mg(Se)/m3

Specification

 D-Selenocystine (CAS NO.26932-45-6) is also called D-3,3'-Diselenodialanine ; Alanine, 3,3'-diselenodi-, D- ; D-Alanine, 3,3'-diselenobis- (9CI) .