PHENOL, 2,6-BIS[[BIS(2-HYDROXYETHYL)AMINO]METHYL]-4-NONYL-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3066554

Structure

InChI Key HUFXECXTFFUYQG-UHFFFAOYSA-N
Smiles CCCCCCCCCc1cc(CN(CCO)CCO)c(O)c(CN(CCO)CCO)c1
InChI
InChI=1S/C25H46N2O5/c1-2-3-4-5-6-7-8-9-22-18-23(20-26(10-14-28)11-15-29)25(32)24(19-22)21-27(12-16-30)13-17-31/h18-19,28-32H,2-17,20-21H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H46N2O5
Molecular Weight 454.34
AlogP 2.26
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 20.0
Polar Surface Area 107.63
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 20073-51-2
NORMAN SUSDAT
PubChem 88354
ChemSpider 79708.0
CONTENTS