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21794-01-4

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Basic Information
CAS No.: 21794-01-4
Name: RUBRATOXIN B
Molecular Structure:
Molecular Structure of 21794-01-4 (RUBRATOXIN B)
Formula: C26H30 O11
Molecular Weight: 518.56
Synonyms: 1,5-Cyclononadiene-1,2,5,6-tetracarboxylic1,2:5,6-dianhydride,8-[(3,6-dihydro-6-oxo-2H-pyran-2-yl)hydroxymethyl]-3-hydroxy-4-(1-hydroxyheptyl)-(8CI); 1H-Cyclonona[1,2-c:5,6-c']difuran-1,3,6,8(4H)-tetrone, 10-[(3,6-dihydro-6-oxo-2H-pyran-2-yl)hydroxymethyl]-5,9,10,11-tetrahydro-4-hydroxy-5-(1-hydroxyheptyl)-,[4R*,5S*(R*),10S*[S*(S*)]]-(+)-; NSC 126729; Rubratoxin B
Density: 1.45g/cm3
Melting Point: 176°C
Boiling Point: 807.4°Cat760mmHg
Flash Point: 271.8°C
Hazard Symbols:
Risk Codes: 22
Safety: A deadly poison by ingestion and intraperitoneal routes. An experimental teratogen. Experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 173.73000
LogP: 0.69740
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Chemistry

Molecule structure of Rubratoxin B (CAS NO.21794-01-4) :

Molecular Weight: 518.5098 g/mol
Molecular Formula: C26H30O11 
Density: 1.45 g/cm3 
Boiling Point: 807.4 °C at 760 mmHg 
Flash Point: 271.8 °C
Index of Refraction: 1.608
Molar Refractivity: 123.36 cm3
Molar Volume: 356.5 cm3
Polarizability: 48.9×10-24 cm3
Surface Tension: 68.8 dyne/cm
Enthalpy of Vaporization: 133.66 kJ/mol
Vapour Pressure: 3.6E-30 mmHg at 25 °C
XLogP3-AA: 2
H-Bond Donor: 3
H-Bond Acceptor: 11
Rotatable Bond Count: 8
Exact Mass: 518.178812
MonoIsotopic Mass: 518.178812
Topological Polar Surface Area: 174
Heavy Atom Count: 37
Complexity: 1100
Defined Atom StereoCenter Count: 6 
Canonical SMILES: CCCCCCC(C1C(C2=C(CC(CC3=C1C(=O)OC3=O)C(C4CC=CC(=O)O4)O)C(=O)OC2=O)O)O
Isomeric SMILES: CCCCCC[C@H]([C@H]1[C@H](C2=C(C[C@H](CC3=C1C(=O)OC3=O)[C@@H]([C@@H]4CC=CC(=O)O4)O)C(=O)OC2=O)O)O
InChI: InChI=1S/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3/t12-,15+,16-,20+,21-,22-/m0/s1
InChIKey: ZJTBTDVZNGBSNG-RETZLTROSA-N
EINECS: 244-582-6 
Storage Temp.: 0-6 °C

Toxicity Data With Reference

1.    

dni-hmn:hla 32 mg/L

     JJEMAG    Japanese Journal of Experimental Medicine. 40 (1970),409.
2.    

oms-hmn:hla 32 mg/L

     JJEMAG    Japanese Journal of Experimental Medicine. 40 (1970),409.
3.    

orl-rat LD50:400 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 19 (1971),712.
4.    

ipr-rat LD50:350 µg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 19 (1971),712.
5.    

ipr-mus LD50:270 µg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 19 (1971),712.
6.    

scu-mus LD50:6800 mg/kg

     85GDA2    CRC Handbook of Antibiotic Compounds. 6 (1981),135.
7.    

ipr-dog LDLo:500 µg/kg

     JEPTDQ    Journal of Environmental Pathology and Toxicology. 1 (1)(1977),59.
8.    

ipr-cat LD50:200 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 19 (1971),712.
9.    

ipr-gpg LD50:480 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 19 (1971),712.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

A deadly poison by ingestion and intraperitoneal routes. An experimental teratogen. Experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes: HarmfulXn
Risk Statements: 22 
R22:Harmful if swallowed.
RIDADR: 2811
RTECS: GX9275000
HazardClass: 6.1(b)
PackingGroup: III

Specification

 Rubratoxin B (CAS NO.21794-01-4) is also called 1,5-Cyclononadiene-1,2,5,6-tetracarboxylic 1,2:5,6-dianhydride, 8-((3,6-dihydro-6-oxo-2H-pyran-2-yl)hydroxymethyl)-3-hydroxy-4-(1-hydroxyheptyl)- ; 1H-Cyclonona(1,2-c:5,6-c')difuran-1,3,6,8(4H)-tetrone, 10-((3,6-dihydro-6-oxo-2H-pyran-2-yl)hydroxymethyl)-5,9,10,11-tetrahydro-4-hydroxy-5-(1-hydroxyheptyl)-, (4R*,5S*(R*),10S*(S*(S*)))-(+)- ; BRN 1633114 ; CCRIS 4939 ; HSDB 3533 ; NSC 126729 .