OXYPHENONIUM

Search structure
Synonyms:
Status: Approved (1982)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: A03AB03
UNII: D2G5508Y7I

Structure
InChI Key GFRUPHOKLBPHTQ-UHFFFAOYSA-N
Smile CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChI
InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H34NO3+
Molecular Weight 348.51
AlogP 3.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 25.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 94329
ChEMBL CHEMBL1201286
DrugBank DB00219
DrugCentral 2039
EPA CompTox DTXSID8048571
FDA SRS D2G5508Y7I
Human Metabolome Database HMDB0014364
Guide to Pharmacology 7257
PharmGKB PA164752252
PubChem 5749
SureChEMBL SCHEMBL250614
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