EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4ZR53A8AKE
EPA CompTox	DTXSID2041202

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4ZR53A8AKE

EPA CompTox

DTXSID2041202


InChI Key	FYYKJKKBDPRFJO-IZVWSYFDSA-N
Smiles	CCCCC(CC)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C14H28O6/c1-3-5-6-9(4-2)8-19-14-13(18)12(17)11(16)10(7-15)20-14/h9-18H,3-8H2,1-2H3/t9-,10+,11+,12-,13+,14-/m0/s1

InChI Key

FYYKJKKBDPRFJO-IZVWSYFDSA-N

Smiles

CCCCC(CC)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI

InChI=1S/C14H28O6/c1-3-5-6-9(4-2)8-19-14-13(18)12(17)11(16)10(7-15)20-14/h9-18H,3-8H2,1-2H3/t9-,10+,11+,12-,13+,14-/m0/s1

Property Name	Value
Molecular Formula	C14H28O6
Molecular Weight	292.19
AlogP	0.02
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	99.38
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H28O6

Molecular Weight

292.19

AlogP

0.02

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

99.38

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	125590-73-0
NORMAN SUSDAT
FDA SRS	4ZR53A8AKE
PubChem	24848590
ChemSpider	57524863.0

Resources

Reference

CAS NUMBER

125590-73-0

NORMAN SUSDAT

FDA SRS

4ZR53A8AKE

PubChem

24848590

ChemSpider

57524863.0

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

ALPHA-D-GLUCOPYRANOSIDE, 2-ETHYLHEXYL

Structure

Physicochemical Descriptors

Cross References