4-HYDROXYPENBUTOLOL-4-SULFATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C18H29NO6S
Molecular Weight	387.491
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 4-HYDROXYPENBUTOLOL-4-SULFATE

Structure Search

SMILES

CC(C)(C)NC[C@H](O)COC1=C(C=C(OS(O)(=O)=O)C=C1)C2CCCC2

InChI

InChIKey=YGAFVZDVNJYOCT-AWEZNQCLSA-N

InChI=1S/C18H29NO6S/c1-18(2,3)19-11-14(20)12-24-17-9-8-15(25-26(21,22)23)10-16(17)13-6-4-5-7-13/h8-10,13-14,19-20H,4-7,11-12H2,1-3H3,(H,21,22,23)/t14-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C18H29NO6S
Molecular Weight	387.491
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:13:02 GMT 2023` Edited by `admin` on `Sat Dec 16 11:13:02 GMT 2023`
Record UNII	4F86S26759
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4-HYDROXYPENBUTOLOL-4-SULFATE

Common Name

English

4'-HYDROXYPENBUTOLOL-4'-SULFATE

Systematic Name

English

PHENOL, 3-CYCLOPENTYL-4-(3-((1,1-DIMETHYLETHYL)AMINO)-2-HYDROXYPROPOXY)-, 1-(HYDROGEN SULFATE), (S)-

Systematic Name

English

Code System Code Type Description

FDA UNII

4F86S26759

Created by admin on Sat Dec 16 11:13:02 GMT 2023 , Edited by admin on Sat Dec 16 11:13:02 GMT 2023

PRIMARY

CAS

112160-86-8

Created by admin on Sat Dec 16 11:13:02 GMT 2023 , Edited by admin on Sat Dec 16 11:13:02 GMT 2023

PRIMARY

EPA CompTox

DTXSID30920681

Created by admin on Sat Dec 16 11:13:02 GMT 2023 , Edited by admin on Sat Dec 16 11:13:02 GMT 2023

PRIMARY

PUBCHEM

183417

Created by admin on Sat Dec 16 11:13:02 GMT 2023 , Edited by admin on Sat Dec 16 11:13:02 GMT 2023

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Related Record Type Details


					78W62V43DY

PENBUTOLOL

PARENT -> METABOLITE

Qualification:

URINE