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Ciguatoxin-2
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Name

Ciguatoxin-2

 EINECS N/A
CAS No. 142185-85-1 Density 1.36g/cm3
PSA 221.14000 LogP 3.99560
Solubility N/A Melting Point N/A
Formula C60H86 O18 Boiling Point °Cat760mmHg
Molecular Weight 1095.46 Flash Point °C
Transport Information N/A Appearance N/A
Safety A poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors. Risk Codes N/A
Molecular Structure Molecular Structure of 142185-85-1 (ciguatoxin-2) Hazard Symbols N/A
Synonyms

Spiro[furan-2(3H),2'(3'H)-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':6,7]oxepino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonin],ciguatoxin deriv.; 52-Epiciguatoxin 3; 52-epi-54-Deoxyciguatoxin; CTX 2;Ciguatoxin 2; Ciguatoxin 2A2; Ciguatoxin CTX 2

 

Ciguatoxin-2 Chemical Properties

Empirical Formula: C60H86O18
Molecular Weight: 1095.314g/mol
XLogP3-AA: 3.4
H-Bond Donor: 5
H-Bond Acceptor: 18
Rotatable Bond Count: 3
Exact Mass: 1094.581416
MonoIsotopic Mass: 1094.581416
Topological Polar Surface Area: 221
Heavy Atom Count: 78
Formal Charge: 0
Complexity: 2260
Index of Refraction: 1.621 
Molar Volume: 802.9 cm3 
Surface Tension: 63.8 dyne/cm 
Canonical SMILES: CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C5(O4)CCCO5)C)C)O)C)OC6CC7C(C(CC8C(O7)CC=CCC9C(O8)C=CC2C(O9)C=CC3C(O2)CC2C(O3)C(C3C(O2)CC=CC(O3)C=CC(CO)O)O)O)
(OC6C1)C
Isomeric SMILES: C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@@]5(O4)CCCO5)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H]
(O7)C/C=C/C[C@@H]9[C@@H](O8)C=C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@
@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC=C[C@@H](O3)/C=C/[C@@H](CO)O)O)O)(O[C@@H]6C1)C
InChI: InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38
(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6+,15-14+/t29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,
42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60+/m1/s1
InChIKey: RWSYPPRKMNWNII-BICHWBIRSA-N
Structure of Ciguatoxin-2 (CAS NO.142185-85-1):

Ciguatoxin-2 Toxicity Data With Reference

1.    

ipr-mus LD50:1 µg/kg

     TOXIA6    Toxicon. 35 (1997),889.

Ciguatoxin-2 Safety Profile

A poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors.

Ciguatoxin-2 Specification

  Ciguatoxin-2 , its cas register number is 142185-85-1. It also can be called 52-Epiciguatoxin 3 ; CTX 2 ; Ciguatoxin CTX 2 . When heated to decomposition it emits acrid smoke and irritating vapors. The storage environment of Ciguatoxin-2 (CAS NO.142185-85-1) should be ventilate, low-temperature and dry. And keep away from food material.

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