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

Details

Stereochemistry ACHIRAL
Molecular Formula C23H21ClO3
Molecular Weight 380.864
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of O-METHYL ATOVAQUONE

SMILES

COC1=C([C@H]2CC[C@@H](CC2)C3=CC=C(Cl)C=C3)C(=O)C4=C(C=CC=C4)C1=O

InChI

InChIKey=LHZIOFDLSVYSFT-KOMQPUFPSA-N
InChI=1S/C23H21ClO3/c1-27-23-20(21(25)18-4-2-3-5-19(18)22(23)26)16-8-6-14(7-9-16)15-10-12-17(24)13-11-15/h2-5,10-14,16H,6-9H2,1H3/t14-,16-

HIDE SMILES / InChI

Approval Year

Unknown
139594
Name Type Language
O-METHYL ATOVAQUONE
Common Name English
2-(TRANS-4-(4-CHLOROPHENYL)CYCLOHEXYL)-3-METHOXY-1,4-NAPHTHALENEDIONE
Systematic Name English
O-METHYL ATOVAQUONE [USP IMPURITY]
Common Name English
TRANS-2-(4-(4-CHLOROPHENYL)CYCLOHEXYL)-3-METHOXY-1,4-NAPHTHOQUINONE
Systematic Name English
1,4-NAPHTHALENEDIONE, 2-(4-(4-CHLOROPHENYL)CYCLOHEXYL)-3-METHOXY-, TRANS-
Systematic Name English
Code System Code Type Description
FDA UNII
CJ80ZA89HA
Created by admin on Sat Dec 16 15:38:13 GMT 2023 , Edited by admin on Sat Dec 16 15:38:13 GMT 2023
PRIMARY
CAS
129700-41-0
Created by admin on Sat Dec 16 15:38:13 GMT 2023 , Edited by admin on Sat Dec 16 15:38:13 GMT 2023
PRIMARY
SUBSTANCE RECORD
Structure of O-METHYL ATOVAQUONE
NIH
NCATS
PRIVACY ACT
ACCESSIBILITY
DISCLAIMER
HHS VULNERABILITY DISCLOSURE
For language access assistance, contact the NCATS Public Information Officer
National Center for Advancing Translational Sciences (NCATS),
6701 Democracy Boulevard, Bethesda MD 20892-4874 • 301-594-8966