EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3D95E7727V
EPA CompTox	DTXSID60200584

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3D95E7727V

EPA CompTox

DTXSID60200584


InChI Key	UEOHATPGKDSULR-UHFFFAOYSA-N
Smiles	Oc1cccc2[nH]c3ccccc3c12
InChI	InChI=1S/C12H9NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-7,13-14H

InChI Key

UEOHATPGKDSULR-UHFFFAOYSA-N

Smiles

Oc1cccc2[nH]c3ccccc3c12

InChI

InChI=1S/C12H9NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/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	52602-39-8
NORMAN SUSDAT
FDA SRS	3D95E7727V
PubChem	104251
ChemSpider	94116.0

Resources

Reference

CAS NUMBER

52602-39-8

NORMAN SUSDAT

FDA SRS

3D95E7727V

PubChem

104251

ChemSpider

94116.0

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

4-HYDROXYCARBAZOLE

Structure

Physicochemical Descriptors

Cross References