EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WDX5WR58LW
EPA CompTox	DTXSID70150480

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WDX5WR58LW

EPA CompTox

DTXSID70150480


InChI Key	CZFIJMPIIQHVJD-UHFFFAOYSA-N
Smiles	Cc1ncc(CO)c2COC(C)(C)Oc12
InChI	InChI=1S/C11H15NO3/c1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10/h4,13H,5-6H2,1-3H3

InChI Key

CZFIJMPIIQHVJD-UHFFFAOYSA-N

Smiles

Cc1ncc(CO)c2COC(C)(C)Oc12

InChI

InChI=1S/C11H15NO3/c1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10/h4,13H,5-6H2,1-3H3

Property Name	Value
Molecular Formula	C11H15N1O3
Molecular Weight	209.11
AlogP	1.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	51.58
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H15N1O3

Molecular Weight

209.11

AlogP

1.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

51.58

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1136-52-3
NORMAN SUSDAT
FDA SRS	WDX5WR58LW
PubChem	70818
ChemSpider	63982.0

Resources

Reference

CAS NUMBER

1136-52-3

NORMAN SUSDAT

FDA SRS

WDX5WR58LW

PubChem

70818

ChemSpider

63982.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,2,8-TRIMETHYL-4H-1-3-DIOXINO(4,5-C)PYRIDIN-5-YLMETHANOL

Structure

Physicochemical Descriptors

Cross References