EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	11B50BX482
EPA CompTox	DTXSID30185470

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

11B50BX482

EPA CompTox

DTXSID30185470


InChI Key	OXMPDOZBQGHTGH-UHFFFAOYSA-N
Smiles	O=C1Nc2ccccc2Oc2c1cccc2
InChI	InChI=1S/C13H9NO2/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)

InChI Key

OXMPDOZBQGHTGH-UHFFFAOYSA-N

Smiles

O=C1Nc2ccccc2Oc2c1cccc2

InChI

InChI=1S/C13H9NO2/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)

Property Name	Value
Molecular Formula	C13H9N1O2
Molecular Weight	211.06
AlogP	3.43
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	41.82
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H9N1O2

Molecular Weight

211.06

AlogP

3.43

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

41.82

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3158-85-8
NORMAN SUSDAT
FDA SRS	11B50BX482
PubChem	72374
ChemSpider	65308.0

Resources

Reference

CAS NUMBER

3158-85-8

NORMAN SUSDAT

FDA SRS

11B50BX482

PubChem

72374

ChemSpider

65308.0

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

DIBENZ(B,F)(1,4)OXAZEPIN-11(10H)-ONE

Structure

Physicochemical Descriptors

Cross References