PARALDEHYDE


Synonyms	2,4,6-trimethyl-s-trioxane FEMA NO. 4010 NSC-9799 Paracetaldehyde Paral Paraldehyde Paraldehyde civ
Status
Molecule Category	Free-form
ATC	N05CC05
UNII	S6M3YBG8QA
EPA CompTox	DTXSID9023419


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

Structure


InChI Key	SQYNKIJPMDEDEG-UHFFFAOYSA-N
Smiles	CC1OC(C)OC(C)O1
InChI	InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C6H12O3
Molecular Weight	132.16
AlogP	1.09
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	27.69
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	9.0

Cross References

Resources	Reference
ChEBI	27909
ChEMBL	CHEMBL1410743
DrugBank	DB09117
DrugCentral	2058
FDA SRS	S6M3YBG8QA
Human Metabolome Database	HMDB0032456
KEGG	C07834
PubChem	31264
SureChEMBL	SCHEMBL22870
ZINC	ZINC000000001886

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).