27K

butyl 4-hydroxybenzoate

Created:	2013-09-05
Last modified:	2014-09-03

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3 entries where 27K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	6

2D diagram of 27K

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Chemical Component Summary
Name	butyl 4-hydroxybenzoate
Systematic Name (OpenEye OEToolkits)	butyl 4-oxidanylbenzoate
Formula	C₁₁ H₁₄ O₃
Molecular Weight	194.227
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCCCC)c1ccc(O)cc1
SMILES	CACTVS	3.385	CCCCOC(=O)c1ccc(O)cc1
SMILES	OpenEye OEToolkits	1.7.6	CCCCOC(=O)c1ccc(cc1)O
Canonical SMILES	CACTVS	3.385	CCCCOC(=O)c1ccc(O)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCOC(=O)c1ccc(cc1)O
InChI	InChI	1.03	InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
InChIKey	InChI	1.03	QFOHBWFCKVYLES-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB14084
Name	Butylparaben
Groups	approved experimental
Synonyms	Butyl hydroxybenzoate Butylparaben Butyl parahydroxybenzoate Butyl 4-hydroxybenzoate Butyl p-hydroxy benzoate
Brand Names	T.R.U.E. Test Thin-Layer Rapid Use Patch Test
Categories	Acids, Carbocyclic Benzene Derivatives Benzoates Cell-mediated Immunity Hydroxy Acids Hydroxybenzoates Increased Histamine Release Phenols Standardized Chemical Allergen
CAS number	94-26-8

Related Resource References

Resource Name	Reference
Pharos	CHEMBL459008
PubChem	7184
ChEMBL	CHEMBL459008
ChEBI	CHEBI:88542
CCDC/CSD	UDOMIL, PAGCAE
COD	2241433

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.