EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WZX3Q35QJ2
EPA CompTox	DTXSID20207392

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WZX3Q35QJ2

EPA CompTox

DTXSID20207392


InChI Key	WLUYPGQZOFXAFA-UHFFFAOYSA-N
Smiles	CC1(C)COC(CCC=O)OC1
InChI	InChI=1S/C9H16O3/c1-9(2)6-11-8(12-7-9)4-3-5-10/h5,8H,3-4,6-7H2,1-2H3

InChI Key

WLUYPGQZOFXAFA-UHFFFAOYSA-N

Smiles

CC1(C)COC(CCC=O)OC1

InChI

InChI=1S/C9H16O3/c1-9(2)6-11-8(12-7-9)4-3-5-10/h5,8H,3-4,6-7H2,1-2H3

Property Name	Value
Molecular Formula	C9H16O3
Molecular Weight	172.11
AlogP	1.36
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	35.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H16O3

Molecular Weight

172.11

AlogP

1.36

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

35.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	58697-03-3
NORMAN SUSDAT
FDA SRS	WZX3Q35QJ2
PubChem	93882
ChemSpider	84734.0

Resources

Reference

CAS NUMBER

58697-03-3

NORMAN SUSDAT

FDA SRS

WZX3Q35QJ2

PubChem

93882

ChemSpider

84734.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

5,5-DIMETHYL-1,3-DIOXANE-2-PROPIONALDEHYDE

Structure

Physicochemical Descriptors

Cross References