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3,3'-Nitroiminodipropionic acid

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Name

3,3'-Nitroiminodipropionic acid

EINECS 202-779-4
CAS No. 99-69-4 Density 1.506 g/cm3
PSA 123.66000 LogP -0.04730
Solubility N/A Melting Point N/A
Formula C6H10N2O6 Boiling Point 548.8 °C at 760 mmHg
Molecular Weight 206.155 Flash Point 285.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 99-69-4 (N-(2-carboxyethyl)-N-nitro-beta-alanine) Hazard Symbols N/A
Synonyms

Propionicacid, 3,3'-(nitroimino)di- (7CI,8CI);4-Nitro-4-azaheptanedioic acid;NSC206121;

 

3,3'-Nitroiminodipropionic acid Consensus Reports

Reported in EPA TSCA Inventory.

3,3'-Nitroiminodipropionic acid Specification

This chemical is called 3,3'-Nitroiminodipropionic acid, and its IUPAC name is 3-[2-carboxyethyl(nitro)amino]propanoic acid. With the molecular formula of C6H10N2O6, its molecular weight is 206.18. The CAS registry number of this chemical is 99-69-4, and its classification code is Drug / Therapeutic Agent.  

Other characteristics of the 3,3'-Nitroiminodipropionic acid can be summarised as followings: (1)ACD/LogP: -0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.42; (4)ACD/LogD (pH 7.4): -5.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 101.66 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 42.71 cm3; (15)Molar Volume: 136.8 cm3; (16)Polarizability: 16.93×10-24cm3; (17)Surface Tension: 72 dyne/cm; (18)Density: 1.506 g/cm3; (19)Flash Point: 285.7 °C; (20)Enthalpy of Vaporization: 90.58 kJ/mol; (21)Boiling Point: 548.8 °C at 760 mmHg; (22)Vapour Pressure: 1.72E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: [O-][N+](=O)N(CCC(=O)O)CCC(=O)O
2.InChI: InChI=1/C6H10N2O6/c9-5(10)1-3-7(8(13)14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)
3.InChIKey: MXPYFZODOSRODU-UHFFFAOYAC

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 355mg/kg (355mg/kg)   Pharmaceutical Chemistry Journal Vol. 10, Pg. 1504, 1976.

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