-
Name
AZASPIRACID1
- EINECS
- CAS No. 214899-21-5
- Article Data4
- CAS DataBase
- Density 1.27g/cm3
- Solubility
- Melting Point
- Formula C47H71NO12
- Boiling Point °Cat760mmHg
- Molecular Weight 842.08
- Flash Point °C
- Transport Information
- Appearance
- Safety A poison by ingestion. When heated to decomposition it emits toxic vapors of NOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols A poison by ingestion.
- Synonyms
- PSA
- LogP
Azaspiracid Chemical Properties
Molecular Structure of Azaspiracid (CAS NO. 214899-21-5):
.jpg)
Molecular Formula: C47H71NO12
Molecular Weight: 842.066140 g/mol
XLogP3-AA: 3.7
H-Bond Donor: 4
H-Bond Acceptor: 13
Isomeric SMILES: C[C@@H]1C[C@@H]([C@@]2(C[C@@H]3[C@H](O2)C4C[C@@H]([C@@](O3)(O4)CC(=C)[C@@H]5[C@H](C[C@H]([C@@](O5)([C@@H]([C@@H]6C[C@@H]7[C@H](O6)C[C@H]([C@@]8(O7)CC[C@@]9(O8)C=CC[C@H](O9)/C=C/CCC(=O)O)C)O)O)C)C)C)NC1)C
InChI: InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36?,37-,38+,40-,41+,42+,43-,44-,45-,46+,47+/m0/s1
InChIKey: AHFHSIVCLPAESC-JDCGRGRDSA-N
Index of Refraction: 1.591
Molar Refractivity: 222.68 cm3
Molar Volume: 658.7 cm3
Polarizability: 88.27 × 10-24 cm3
Surface Tension: 56.5 dyne/cm
Density of Azaspiracid (CAS NO. 214899-21-5): 1.27 g/cm3
Azaspiracid Toxicity Data With Reference
| 1. | orl-mus LDLo:250 µg/kg | |||
| 2. |
| TOXIA6 Toxicon. 40 (2002),193. |
Azaspiracid Safety Profile
A poison by ingestion. When heated to decomposition it emits toxic vapors of NOx.
Azaspiracid Specification
Azaspiracid with cas registry number of 214899-21-5 is also called for Azaspiracid-1 ; HSDB 7435 .
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