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Home> Hot Product Listed Z   > ZINC19804790
6205-14-7 structure

ZINC19804790

Iupac Name:1,2-dihydroxypropane-1,2,3-tricarboxylic acid
CAS No.:6205-14-7
Molecular Weight:208.12
Molecular Formula:C21H20N2O2S (isomer)
Names and Identifiers
Synonyms

2-((1h-pyrazol-1-yl)methyl)benzonitrile 2-(1h-pyrazol-1-ylmethyl)benzonitrile 2-(1h-pyrazole-1-ylmethyl)benzonitrile AC1Q4R0H AKOS000198395 EN300-29896 MCULE-8254421190 MOLPORT-004-355-131 NE39711

Inchi
InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)
InChkey
ZMJBYMUCKBYSCP-UHFFFAOYSA-N
Canonical Smiles
C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O
Properties
Refractive Index
1.676
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:208.12g/mol
  • Molecular Formula:C21H20N2O2S
  • Compound Is Canonicalized:True
  • Exact Mass:208.022
  • Monoisotopic Mass:208.022
  • Complexity:271
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:152A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBgPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADFSggAIACAAAAgAI AACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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