PINITOL

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Synonyms
Molecule Category Free-form
UNII TF9HZN9T0M
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key DSCFFEYYQKSRSV-KLJZZCKASA-N
Smiles CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChI
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O6
Molecular Weight 194.18
AlogP -2.66
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 110.38
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 13.0

Cross References

Resources Reference
ChEMBL CHEMBL493737
FDA SRS TF9HZN9T0M
SureChEMBL SCHEMBL464884
CONTENTS