CHLORAL HYDRATE


Synonyms	Chloral Hydrate Chloral hydrate Chlorali hydras Chloralum Cloral hydrate NSC-3210 Noctec Sk-chloral hydrate
Status
Molecule Category	UNKNOWN
ATC	N05CC01
UNII	418M5916WG
EPA CompTox	DTXSID7020261


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	RNFNDJAIBTYOQL-UHFFFAOYSA-N
Smiles	OC(O)C(Cl)(Cl)Cl
InChI	InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C2H3Cl3O2
Molecular Weight	165.4
AlogP	0.67
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	0.0
Polar Surface Area	40.46
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	7.0

Cross References

Resources	Reference
ChEBI	28142
ChEMBL	CHEMBL455917
DrugBank	DB01563
DrugCentral	586
FDA SRS	418M5916WG
Human Metabolome Database	HMDB0060451
KEGG	C06899
PharmGKB	PA448925
PubChem	2707
SureChEMBL	SCHEMBL34327
ZINC	ZINC000003872049

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).