EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LG53NEA7WN
EPA CompTox	DTXSID80205091

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LG53NEA7WN

EPA CompTox

DTXSID80205091


InChI Key	QYSOFXYWZFPSCB-UHFFFAOYSA-N
Smiles	CC1OCC(CO)(CO)CO1
InChI	InChI=1S/C7H14O4/c1-6-10-4-7(2-8,3-9)5-11-6/h6,8-9H,2-5H2,1H3

InChI Key

QYSOFXYWZFPSCB-UHFFFAOYSA-N

Smiles

CC1OCC(CO)(CO)CO1

InChI

InChI=1S/C7H14O4/c1-6-10-4-7(2-8,3-9)5-11-6/h6,8-9H,2-5H2,1H3

Property Name	Value
Molecular Formula	C7H14O4
Molecular Weight	162.09
AlogP	-0.65
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	58.92
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H14O4

Molecular Weight

162.09

AlogP

-0.65

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

58.92

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	5653-70-3
NORMAN SUSDAT
FDA SRS	LG53NEA7WN
PubChem	79739
ChemSpider	72038.0

Resources

Reference

CAS NUMBER

5653-70-3

NORMAN SUSDAT

FDA SRS

LG53NEA7WN

PubChem

79739

ChemSpider

72038.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2-METHYL-1,3-DIOXANE-5,5-DIMETHANOL

Structure

Physicochemical Descriptors

Cross References