EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A3NUS7K96S
EPA CompTox	DTXSID3060906

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A3NUS7K96S

EPA CompTox

DTXSID3060906


InChI Key	HSSLDCABUXLXKM-UHFFFAOYSA-N
Smiles	C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=N2
InChI	InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H

InChI Key

HSSLDCABUXLXKM-UHFFFAOYSA-N

Smiles

C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=N2

InChI

InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H

Property Name	Value
Molecular Formula	C12H7N1O3
Molecular Weight	213.04
AlogP	2.0
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Polar Surface Area	63.33
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H7N1O3

Molecular Weight

213.04

AlogP

2.0

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Polar Surface Area

63.33

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	635-78-9
NORMAN SUSDAT
FDA SRS	A3NUS7K96S
PubChem	69462
ChemSpider	62669.0

Resources

Reference

CAS NUMBER

635-78-9

NORMAN SUSDAT

FDA SRS

A3NUS7K96S

PubChem

69462

ChemSpider

62669.0

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

3H-PHENOXAZIN-3-ONE, 7-HYDROXY-

Structure

Physicochemical Descriptors

Cross References