HHT

2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid

Created:	2018-12-06
Last modified:	2019-03-20

Find Related PDB Entry
4 entries where HHT is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	6

2D diagram of HHT

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid
Systematic Name (OpenEye OEToolkits)	2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid
Formula	C₉ H₉ Br O₃
Molecular Weight	245.07
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc(Br)ccc1CC(O)=O
SMILES	OpenEye OEToolkits	2.0.6	COc1cc(ccc1CC(=O)O)Br
Canonical SMILES	CACTVS	3.385	COc1cc(Br)ccc1CC(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1cc(ccc1CC(=O)O)Br
InChI	InChI	1.03	InChI=1S/C9H9BrO3/c1-13-8-5-7(10)3-2-6(8)4-9(11)12/h2-3,5H,4H2,1H3,(H,11,12)
InChIKey	InChI	1.03	RNRCAQYXOAHKGD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	53403621

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.