3D Mol Similar

MOLPORT-020-023-305

Iupac Name：disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;dihydrate

CAS No.：6381-92-6

Molecular Weight：372.24

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1. Names and Identifiers

1.1 Name: MOLPORT-020-023-305
1.2 Synonyms: 2-{[4-(2-ethoxyethyl)piperazin-1-yl]methyl}-5-fluorobenzonitrile MCULE-4980603897 Z1139288471 ZINC69656088

1.3 CAS No.: 6381-92-6

1.4 CID: 44120005

1.5 Molecular Formula: C₁₄H₁₀FNO₅ (isomer)

1.6 Inchi: InChI=1S/C10H16N2O8.2Na.2H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;2*1H2/q;2*+1;;/p-2

1.7 InChkey: OVBJJZOQPCKUOR-UHFFFAOYSA-L

1.8 Canonical Smiles: C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O.O.O.[Na+].[Na+]

1.9 Isomers Smiles: C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O.O.O.[Na+].[Na+]

2. Properties

3.1 Melting point: 250 °C (dec.)(lit.)

3.1 Refractive index: n20/D 1.363

3.1 Vapour pressure: 1.15E-16mmHg at 25°C

3.1 Precise Quality: 336.05500

3.1 PSA: 161.34000

3.1 logP: -4.74060

3. Safety and Handling

4.1 Risk Statements: 36-52/53-36/38-36/37/38-22

4.1 Safety Statements: 26-61-37/39-36/37/39-36

4.1 Packing Group: Z01

4.1 RIDADR: 无资料?

4.1 WGK Germany: 2

4.1 RTECS: AH4025000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H315 Causes skin irritation H319 Causes serious eye irritation H332 Harmful if inhaled H335 May cause respiratory irritation H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P332+P313 If skin irritation occurs: Get medical advice/attention. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：372.24g/mol
Molecular Formula：C_₁₄H_₁₀FNO_₅
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：372.07568334
Monoisotopic Mass：372.07568334
Complexity：340
Rotatable Bond Count：9
Hydrogen Bond Donor Count：4
Hydrogen Bond Acceptor Count：12
Topological Polar Surface Area：163
Heavy Atom Count：24
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：5

6. Question & Answer

What is edetate disodium(EDTA)? Jan 13 2021
What is edetate disodium? Edetate disodium (EDTA) is a chelating (KEE-late-ing) agent. A chelating agent is capable of removing a heavy metal, such as lead or mercury, from the blood. EDTA is used to lower blood levels of calcium when they have become dangerously high. EDTA is also used to control ...

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