EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SH4E4EQ2YZ
EPA CompTox	DTXSID50235340

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SH4E4EQ2YZ

EPA CompTox

DTXSID50235340


InChI Key	GWPGDZPXOZATKL-UHFFFAOYSA-N
Smiles	Oc1ccc2c([nH]c3c2cccc3)c1
InChI	InChI=1S/C12H9NO/c14-8-5-6-10-9-3-1-2-4-11(9)13-12(10)7-8/h1-7,13-14H

InChI Key

GWPGDZPXOZATKL-UHFFFAOYSA-N

Smiles

Oc1ccc2c([nH]c3c2cccc3)c1

InChI

InChI=1S/C12H9NO/c14-8-5-6-10-9-3-1-2-4-11(9)13-12(10)7-8/h1-7,13-14H

Property Name	Value
Molecular Formula	C12H9N1O1
Molecular Weight	183.07
AlogP	3.03
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Polar Surface Area	36.02
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H9N1O1

Molecular Weight

183.07

AlogP

3.03

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Polar Surface Area

36.02

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	86-79-3
NORMAN SUSDAT
FDA SRS	SH4E4EQ2YZ
PubChem	93551
ChemSpider	84451.0

Resources

Reference

CAS NUMBER

86-79-3

NORMAN SUSDAT

FDA SRS

SH4E4EQ2YZ

PubChem

93551

ChemSpider

84451.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-HYDROXYCARBAZOLE

Structure

Physicochemical Descriptors

Cross References