EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G9J54386JH
EPA CompTox	DTXSID10867040

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G9J54386JH

EPA CompTox

DTXSID10867040


InChI Key	XLOYQLAMNLMXCE-UHFFFAOYSA-N
Smiles	OCC(O)COC=1C=CC=CC1OCC
InChI	InChI=1/C11H16O4/c1-2-14-10-5-3-4-6-11(10)15-8-9(13)7-12/h3-6,9,12-13H,2,7-8H2,1H3

InChI Key

XLOYQLAMNLMXCE-UHFFFAOYSA-N

Smiles

OCC(O)COC=1C=CC=CC1OCC

InChI

InChI=1/C11H16O4/c1-2-14-10-5-3-4-6-11(10)15-8-9(13)7-12/h3-6,9,12-13H,2,7-8H2,1H3

Property Name	Value
Molecular Formula	C11H16O4
Molecular Weight	212.1
AlogP	0.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	58.92
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H16O4

Molecular Weight

212.1

AlogP

0.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

58.92

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	63834-83-3
NORMAN SUSDAT
FDA SRS	G9J54386JH
PubChem	68825

Resources

Reference

CAS NUMBER

63834-83-3

NORMAN SUSDAT

FDA SRS

G9J54386JH

PubChem

68825

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

GUAIETOLIN

Structure

Physicochemical Descriptors

Cross References