[1-(4'-BROMO[1,1'-BIPHENYL]-4-YL)-2-PHENYLETHYL]MALONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40975723

Structure

InChI Key KLBROPDJXHQYCC-UHFFFAOYSA-N
Smiles O=C(O)C(C(=O)O)C(C1=CC=C(C=C1)C=2C=CC(Br)=CC2)CC=3C=CC=CC3
InChI
InChI=1/C23H19BrO4/c24-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20(21(22(25)26)23(27)28)14-15-4-2-1-3-5-15/h1-13,20-21H,14H2,(H,25,26)(H,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H19BrO4
Molecular Weight 438.05
AlogP 5.23
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 74.6
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 60313-47-5
NORMAN SUSDAT
PubChem 108440
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