EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	247L223M90
EPA CompTox	DTXSID90240170

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

247L223M90

EPA CompTox

DTXSID90240170


InChI Key	RUGYGRQBRINGQW-UHFFFAOYSA-N
Smiles	OCC(CO)(COCOCC(CO)(CO)CC)CC
InChI	InChI=1/C13H28O6/c1-3-12(5-14,6-15)9-18-11-19-10-13(4-2,7-16)8-17/h14-17H,3-11H2,1-2H3

InChI Key

RUGYGRQBRINGQW-UHFFFAOYSA-N

Smiles

OCC(CO)(COCOCC(CO)(CO)CC)CC

InChI

InChI=1/C13H28O6/c1-3-12(5-14,6-15)9-18-11-19-10-13(4-2,7-16)8-17/h14-17H,3-11H2,1-2H3

Property Name	Value
Molecular Formula	C13H28O6
Molecular Weight	280.19
AlogP	-0.26
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	99.38
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H28O6

Molecular Weight

280.19

AlogP

-0.26

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

99.38

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	93983-16-5
NORMAN SUSDAT
FDA SRS	247L223M90
PubChem	14847864

Resources

Reference

CAS NUMBER

93983-16-5

NORMAN SUSDAT

FDA SRS

247L223M90

PubChem

14847864

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

2,2'-(METHYLENEBIS(OXYMETHYLENE))BIS(2-ETHYL-1,3-PROPANEDIOL)

Structure

Physicochemical Descriptors

Cross References