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Details

Stereochemistry RACEMIC
Molecular Formula C13H21NO3.ClH
Molecular Weight 275.772
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ISOETHARINE HYDROCHLORIDE, (1R,2R)-(±)-

SMILES

Cl.CC[C@H](NC(C)C)[C@@H](O)C1=CC(O)=C(O)C=C1

InChI

InChIKey=MUFDLGGSOCHQOC-VVBGOIRUSA-N
InChI=1S/C13H21NO3.ClH/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;/h5-8,10,13-17H,4H2,1-3H3;1H/t10-,13-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C13H21NO3
Molecular Weight 239.3107
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 15:37:26 GMT 2023
Edited
by admin
on Fri Dec 15 15:37:26 GMT 2023
Record UNII
5JK0208T9K
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ISOETHARINE HYDROCHLORIDE, (1R,2R)-(±)-
Common Name English
Code System Code Type Description
FDA UNII
5JK0208T9K
Created by admin on Fri Dec 15 15:37:26 GMT 2023 , Edited by admin on Fri Dec 15 15:37:26 GMT 2023
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CAS
52520-17-9
Created by admin on Fri Dec 15 15:37:26 GMT 2023 , Edited by admin on Fri Dec 15 15:37:26 GMT 2023
PRIMARY
PUBCHEM
131635126
Created by admin on Fri Dec 15 15:37:26 GMT 2023 , Edited by admin on Fri Dec 15 15:37:26 GMT 2023
PRIMARY