Structural Complex
Chemical ID: 4I6
IUPAC Name: perfluorononanoic acid
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C9 H F17 O2
Molecular weight: 464.076
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 28
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecakis(fluoranyl)nonanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)
InChIKey InChI 1.03 UZUFPBIDKMEQEQ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SMILES CACTVS 3.385 OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
SMILES OpenEye OEToolkits 2.0.7 C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL426404
PubChem 67821
ChEBI CHEBI:38397
SureChEMBL 23557
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