1US

2-(2-chloranylphenoxy)-5-hexyl-phenol

Created:	2014-02-15
Last modified:	2014-09-05

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1 entries where 1US is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	12

2D diagram of 1US

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Chemical Component Summary
Name	2-(2-chloranylphenoxy)-5-hexyl-phenol
Systematic Name (OpenEye OEToolkits)	2-(2-chloranylphenoxy)-5-hexyl-phenol
Formula	C₁₈ H₂₁ Cl O₂
Molecular Weight	304.811
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2ccccc2Oc1ccc(cc1O)CCCCCC
SMILES	CACTVS	3.385	CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1
SMILES	OpenEye OEToolkits	1.9.2	CCCCCCc1ccc(c(c1)O)Oc2ccccc2Cl
Canonical SMILES	CACTVS	3.385	CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCCCCCc1ccc(c(c1)O)Oc2ccccc2Cl
InChI	InChI	1.03	InChI=1S/C18H21ClO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8H2,1H3
InChIKey	InChI	1.03	QXCNLBOWURGQPC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	86302364
ChEMBL	CHEMBL4162007

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