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

Details

Stereochemistry RACEMIC
Molecular Formula C14H14Cl2N2O3
Molecular Weight 329.179
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLANE-4-METHANOL, (2R,4S)-(±)--

SMILES

OC[C@H]1CO[C@@](CN2C=CN=C2)(O1)C3=C(Cl)C=C(Cl)C=C3

InChI

InChIKey=VJZJGRMLFMJRGG-FZMZJTMJSA-N
InChI=1S/C14H14Cl2N2O3/c15-10-1-2-12(13(16)5-10)14(8-18-4-3-17-9-18)20-7-11(6-19)21-14/h1-5,9,11,19H,6-8H2/t11-,14-/m0/s1

HIDE SMILES / InChI

Molecular Formula C14H14Cl2N2O3
Molecular Weight 329.179
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 19:27:16 UTC 2023
Edited
by admin
on Thu Jul 06 19:27:16 UTC 2023
Record UNII
L12GHF7MXQ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLANE-4-METHANOL, (2R,4S)-(±)--
Systematic Name English
1,3-DIOXOLANE-4-METHANOL, 2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-, CIS-
Systematic Name English
REL-(2R,4S)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLANE-4-METHANOL
Systematic Name English
Code System Code Type Description
FDA UNII
L12GHF7MXQ
Created by admin on Thu Jul 06 19:27:16 UTC 2023 , Edited by admin on Thu Jul 06 19:27:16 UTC 2023
PRIMARY
CAS
61397-58-8
Created by admin on Thu Jul 06 19:27:16 UTC 2023 , Edited by admin on Thu Jul 06 19:27:16 UTC 2023
PRIMARY
PUBCHEM
794639
Created by admin on Thu Jul 06 19:27:16 UTC 2023 , Edited by admin on Thu Jul 06 19:27:16 UTC 2023
PRIMARY
ECHA (EC/EINECS)
262-766-4
Created by admin on Thu Jul 06 19:27:16 UTC 2023 , Edited by admin on Thu Jul 06 19:27:16 UTC 2023
PRIMARY
EPA CompTox
DTXSID501126656
Created by admin on Thu Jul 06 19:27:16 UTC 2023 , Edited by admin on Thu Jul 06 19:27:16 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE INACTIVE
Evidence that CYP3A4 plays a significant role in metabolism of ketoconazole is that co-administration of CYP3A4 inducers, such as phenytoin, carbamazepine, and rifampin, can cause as much as a 50% reduction in levels of ketoconazole.
MAY BE CLINICALLY SIGNIFICANT