EcoDrugPlus


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

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


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

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

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

Property Name

Value

Molecular Formula

C6H12O3

Molecular Weight

132.16

AlogP

1.09

Hydrogen Bond Acceptor

3.0

Polar Surface Area

27.69

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

9.0

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

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

KEGG

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PARALDEHYDE

Structure

Physicochemical Descriptors

Cross References