U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C14H14O3
Molecular Weight 230.2597
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 667-COUMARIN

SMILES

C1CCc2c3ccc(cc3oc(=O)c2CC1)O

InChI

InChIKey=XWZHCDCMXBLZFJ-UHFFFAOYSA-N
InChI=1S/C14H14O3/c15-9-6-7-11-10-4-2-1-3-5-12(10)14(16)17-13(11)8-9/h6-8,15H,1-5H2

HIDE SMILES / InChI

Molecular Formula C14H14O3
Molecular Weight 230.2597
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 Jun 25 23:50:20 UTC 2021
Edited
by admin
on Fri Jun 25 23:50:20 UTC 2021
Record UNII
X563HX34EA
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
667-COUMARIN
Common Name English
BENZO(B)CYCLOHEPTA(D)PYRAN-6(7H)-ONE, 8,9,10,11-TETRAHYDRO-3-HYDROXY-
Systematic Name English
8,9,10,11-TETRAHYDRO-3-HYDROXYBENZO(B)CYCLOHEPTA(D)PYRAN-6(7H)-ONE 3-HYDROXY-6,7,8,9,10,11-HEXAHYDROCYCLOHEPTA(C)CHROMEN-6-ONE
Systematic Name English
Code System Code Type Description
FDA UNII
X563HX34EA
Created by admin on Fri Jun 25 23:50:20 UTC 2021 , Edited by admin on Fri Jun 25 23:50:20 UTC 2021
PRIMARY
PUBCHEM
5415867
Created by admin on Fri Jun 25 23:50:20 UTC 2021 , Edited by admin on Fri Jun 25 23:50:20 UTC 2021
PRIMARY
CAS
83688-44-2
Created by admin on Fri Jun 25 23:50:20 UTC 2021 , Edited by admin on Fri Jun 25 23:50:20 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
IN VITRO