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72845-16-0 | Butanedioic acid, 2-hydroxy-2-(2-hydroxyethyl)-
CAS No: 72845-16-0 Catalog No: AG005E8E MDL No:
Product Description
Catalog Number:
AG005E8E
Chemical Name:
Butanedioic acid, 2-hydroxy-2-(2-hydroxyethyl)-
CAS Number:
72845-16-0
Molecular Formula:
C6H10O6
Molecular Weight:
178.1400
IUPAC Name:
2-hydroxy-2-(2-hydroxyethyl)butanedioic acid
InChI:
InChI=1S/C6H10O6/c7-2-1-6(12,5(10)11)3-4(8)9/h7,12H,1-3H2,(H,8,9)(H,10,11)
InChI Key:
NEKCGUDYCRXAAK-UHFFFAOYSA-N
SMILES:
OCCC(C(=O)O)(CC(=O)O)O
Properties
Complexity:
189
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.048g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
178.14g/mol
Monoisotopic Mass:
178.048g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.8
Literature
| Title | Journal |
|---|---|
| Alcohol dehydrogenase 1 of barley modulates susceptibility to the parasitic fungus Blumeria graminis f.sp. hordei. | Journal of experimental botany 20110601 |
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