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Basic Information
CAS No.: 588-42-1
Name: trolnitrate phosphate
Molecular Structure:
Molecular Structure of 588-42-1 (trolnitrate phosphate)
Formula: C6H12N4O9•2H3O4P
Molecular Weight: 480.22
Synonyms: Praenitrona;Nitretamin;Nitranolum;Angitrit;Metamin;Bentonyl;Nitrocardiol;Praenitron;Duronitrin;Nitroduran;
Melting Point: 107-109°
Safety: Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of POx and NOx. See also NITRATES.
PSA: 343.53000
LogP: -1.37430
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Chemistry

Empirical Formula of Angitrit (CAS NO.588-42-1): C6H18N4O17P2
Molecular Weight: 480.1712 g/mol
EINECS: 209-617-1
Flash Point: 184.7 °C
Enthalpy of Vaporization: 63.02 kJ/mol
Boiling Point: 381.8 °C at 760 mmHg
Vapour Pressure: 4.93E-06 mmHg at 25 °C
Structure of Angitrit (CAS NO.588-42-1):
                           
IUPAC Name: 2-[Bis(2-nitrooxyethyl)amino]ethyl nitrate; phosphoric acid
Canonical SMILES: C(CO[N+](=O)[O-])N(CCO[N+](=O)[O-])CCO[N+](=O)[O-].OP(=O)(O)O.OP(=O)(O)O
InChI: InChI=1S/C6H12N4O9.2H3O4P/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16;2*1-5(2,3)4/h1-6H2;2*(H3,1,2,3,4)
InChIKey: UOCLRXFKRLRMKV-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-rat LD50:130 mg/kg

     DRUGAY    Drugs. International Journal of Current Therapeutics and Applied Pharmacology Reviews. 6 (1982),535.
2.    

ipr-rat LD50:23 mg/kg

     DRUGAY    Drugs. International Journal of Current Therapeutics and Applied Pharmacology Reviews. 6 (1982),535.
3.    

scu-rat LD50:34 mg/kg

     DRUGAY    Drugs. International Journal of Current Therapeutics and Applied Pharmacology Reviews. 6 (1982),535.
4.    

orl-mus LD50:330 mg/kg

     DRUGAY    Drugs. International Journal of Current Therapeutics and Applied Pharmacology Reviews. 6 (1982),535.
5.    

ipr-mus LD50:82 mg/kg

     DRUGAY    Drugs. International Journal of Current Therapeutics and Applied Pharmacology Reviews. 6 (1982),535.
6.    

scu-mus LD50:141 mg/kg

     DRUGAY    Drugs. International Journal of Current Therapeutics and Applied Pharmacology Reviews. 6 (1982),535.
7.    

ivn-mus LD50:100 mg/kg

     YKYUA6    Yakkyoku. Pharmacy. 27 (1976),1401.

Safety Profile

Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. When heated to decomposition Angitrit (CAS NO.588-42-1) emits very toxic fumes of POx and NOx. See also NITRATES.

Specification

 Angitrit , its cas register number is 588-42-1. It also can be called Trolnitrate phosphate ; Triethanolamine trinitrate biphosphate ; and Ethanol, 2,2',2''-nitrilotris-, trinitrate (ester), phosphate (1:2) (salt) (9CI) .