EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AQ51A12T8K
EPA CompTox	DTXSID601021550

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AQ51A12T8K

EPA CompTox

DTXSID601021550


InChI Key	WYUFTYLVLQZQNH-UHFFFAOYSA-N
Smiles	OCC1OC(OCC)C(O)C(O)C1O
InChI	InChI=1/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3

InChI Key

WYUFTYLVLQZQNH-UHFFFAOYSA-N

Smiles

OCC1OC(OCC)C(O)C(O)C1O

InChI

InChI=1/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3

Property Name	Value
Molecular Formula	C8H16O6
Molecular Weight	208.09
AlogP	-2.18
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	99.38
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H16O6

Molecular Weight

208.09

AlogP

-2.18

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

99.38

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	3198-49-0
NORMAN SUSDAT
FDA SRS	AQ51A12T8K
PubChem	428040

Resources

Reference

CAS NUMBER

3198-49-0

NORMAN SUSDAT

FDA SRS

AQ51A12T8K

PubChem

428040

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

ETHYL D-GLUCOSIDE

Structure

Physicochemical Descriptors

Cross References