EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z17H97EA6Y
EPA CompTox	DTXSID2041208

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z17H97EA6Y

EPA CompTox

DTXSID2041208


InChI Key	JDRSMPFHFNXQRB-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOC1OC(CO)C(O)C(O)C1O
InChI	InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3

InChI Key

JDRSMPFHFNXQRB-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOC1OC(CO)C(O)C(O)C1O

InChI

InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3

Property Name	Value
Molecular Formula	C16H32O6
Molecular Weight	320.22
AlogP	0.94
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	99.38
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H32O6

Molecular Weight

320.22

AlogP

0.94

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

99.38

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	58846-77-8
NORMAN SUSDAT
FDA SRS	Z17H97EA6Y
PubChem	4523964
ChemSpider	3718994.0

Resources

Reference

CAS NUMBER

58846-77-8

NORMAN SUSDAT

FDA SRS

Z17H97EA6Y

PubChem

4523964

ChemSpider

3718994.0

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

DECYL GLUCOSIDE

Structure

Physicochemical Descriptors

Cross References