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

Details

Stereochemistry RACEMIC
Molecular Formula C4H7Cl3O2
Molecular Weight 193.456
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BUTYLCHLORAL HYDRATE

SMILES

CC(Cl)C(Cl)(Cl)C(O)O

InChI

InChIKey=QVYLNOUOIXTUGA-UHFFFAOYSA-N
InChI=1S/C4H7Cl3O2/c1-2(5)4(6,7)3(8)9/h2-3,8-9H,1H3

HIDE SMILES / InChI

Molecular Formula C4H7Cl3O2
Molecular Weight 193.456
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 21:58:05 GMT 2025
Edited
by admin
on Mon Mar 31 21:58:05 GMT 2025
Record UNII
90FG67M3EK
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1,1-BUTANEDIOL, 2,2,3-TRICHLORO-
Preferred Name English
BUTYLCHLORAL HYDRATE
Systematic Name English
2,2,3-TRICHLOROBUTANE-1,1-DIOL
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID00875573
Created by admin on Mon Mar 31 21:58:05 GMT 2025 , Edited by admin on Mon Mar 31 21:58:05 GMT 2025
PRIMARY
PUBCHEM
6443
Created by admin on Mon Mar 31 21:58:05 GMT 2025 , Edited by admin on Mon Mar 31 21:58:05 GMT 2025
PRIMARY
ECHA (EC/EINECS)
200-958-1
Created by admin on Mon Mar 31 21:58:05 GMT 2025 , Edited by admin on Mon Mar 31 21:58:05 GMT 2025
PRIMARY
FDA UNII
90FG67M3EK
Created by admin on Mon Mar 31 21:58:05 GMT 2025 , Edited by admin on Mon Mar 31 21:58:05 GMT 2025
PRIMARY
CAS
76-40-4
Created by admin on Mon Mar 31 21:58:05 GMT 2025 , Edited by admin on Mon Mar 31 21:58:05 GMT 2025
PRIMARY
Related Record Type Details
ACTIVE MOIETY