EcoDrugPlus


Synonyms	5107 Chloral betaine Cloral betaine
Status
Molecule Category	Mixture
UNII	8680278NRH
EPA CompTox	DTXSID20176716

Synonyms

5107

Chloral betaine

Cloral betaine

Status

Molecule Category

Mixture

UNII

8680278NRH

EPA CompTox

DTXSID20176716


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


InChI Key	ONAOIDNSINNZOA-UHFFFAOYSA-N
Smiles	C[N+](C)(C)CC(=O)[O-].OC(O)C(Cl)(Cl)Cl
InChI	InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H

InChI Key

ONAOIDNSINNZOA-UHFFFAOYSA-N

Smiles

C[N+](C)(C)CC(=O)[O-].OC(O)C(Cl)(Cl)Cl

InChI

InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H

Property Name	Value
Molecular Formula	C7H14Cl3NO4
Molecular Weight	282.55
AlogP	None
Hydrogen Bond Acceptor	None
Hydrogen Bond Donor	None
Number of Rotational Bond	None
Polar Surface Area	None
Molecular species	None
Aromatic Rings	None
Heavy Atoms	None

Property Name

Value

Molecular Formula

C7H14Cl3NO4

Molecular Weight

282.55

AlogP

None

Hydrogen Bond Acceptor

None

Hydrogen Bond Donor

None

Number of Rotational Bond

None

Polar Surface Area

None

Molecular species

None

Aromatic Rings

None

Heavy Atoms

None

Resources	Reference
ChEMBL	CHEMBL3833335
DrugBank	DB01494
FDA SRS	8680278NRH
PubChem	16676
SureChEMBL	SCHEMBL124513

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL


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).

CHLORAL BETAINE

Structure

Physicochemical Descriptors

Cross References