EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GKF488TUK6
EPA CompTox	DTXSID40195560

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GKF488TUK6

EPA CompTox

DTXSID40195560


InChI Key	IIBOYMCHHLZIKC-UHFFFAOYSA-N
Smiles	Oc1c(cccc1[N+]([O-])=O)-c1ccccc1
InChI	InChI=1S/C12H9NO3/c14-12-10(9-5-2-1-3-6-9)7-4-8-11(12)13(15)16/h1-8,14H

InChI Key

IIBOYMCHHLZIKC-UHFFFAOYSA-N

Smiles

Oc1c(cccc1[N+]([O-])=O)-c1ccccc1

InChI

InChI=1S/C12H9NO3/c14-12-10(9-5-2-1-3-6-9)7-4-8-11(12)13(15)16/h1-8,14H

Property Name	Value
Molecular Formula	C12H9N1O3
Molecular Weight	215.06
AlogP	2.97
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.37
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H9N1O3

Molecular Weight

215.06

AlogP

2.97

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.37

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	4291-30-9
NORMAN SUSDAT
FDA SRS	GKF488TUK6
PubChem	160745
ChemSpider	141238.0

Resources

Reference

CAS NUMBER

4291-30-9

NORMAN SUSDAT

FDA SRS

GKF488TUK6

PubChem

160745

ChemSpider

141238.0

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-HYDROXY-3-NITROBIPHENYL

Structure

Physicochemical Descriptors

Cross References