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Details

Stereochemistry RACEMIC
Molecular Formula C7H9NO2
Molecular Weight 139.1519
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of GABACULINE, (±)-

SMILES

NC1CC(=CC=C1)C(O)=O

InChI

InChIKey=KFNRJXCQEJIBER-UHFFFAOYSA-N
InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)

HIDE SMILES / InChI

Molecular Formula C7H9NO2
Molecular Weight 139.1519
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
1.8 µM [IC50]
Substance Class Chemical
Created
by admin
on Sat Dec 16 19:16:12 GMT 2023
Edited
by admin
on Sat Dec 16 19:16:12 GMT 2023
Record UNII
ZK7T58839G
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
GABACULINE, (±)-
Common Name English
NSC-329502
Code English
5-AMINO-1,3-CYCLOHEXADIENE-1-CARBOXYLIC ACID
Systematic Name English
3-AMINO-4,6-CYCLOHEXADIENECARBOXYLIC ACID
Systematic Name English
(±)-Gabaculine
Common Name English
DL-GABACULINE
Systematic Name English
5-AMINOCYCLOHEXA-1,3-DIENE-1-CARBOXYLIC ACID
Systematic Name English
Code System Code Type Description
CAS
59556-18-2
Created by admin on Sat Dec 16 19:16:12 GMT 2023 , Edited by admin on Sat Dec 16 19:16:12 GMT 2023
PRIMARY
PUBCHEM
3445
Created by admin on Sat Dec 16 19:16:12 GMT 2023 , Edited by admin on Sat Dec 16 19:16:12 GMT 2023
PRIMARY
FDA UNII
ZK7T58839G
Created by admin on Sat Dec 16 19:16:12 GMT 2023 , Edited by admin on Sat Dec 16 19:16:12 GMT 2023
PRIMARY
EPA CompTox
DTXSID90274399
Created by admin on Sat Dec 16 19:16:12 GMT 2023 , Edited by admin on Sat Dec 16 19:16:12 GMT 2023
PRIMARY
NSC
329502
Created by admin on Sat Dec 16 19:16:12 GMT 2023 , Edited by admin on Sat Dec 16 19:16:12 GMT 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
ENANTIOMER -> RACEMATE