EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3W1GSV923H

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3W1GSV923H


InChI Key	ZISCOWXWCHUSMH-VOTSOKGWSA-N
Smiles	O=[N+]([O-])C1=CC=C(C=CC=2C=CC=CC2)C=C1
InChI	InChI=1/C14H11NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H

InChI Key

ZISCOWXWCHUSMH-VOTSOKGWSA-N

Smiles

O=[N+]([O-])C1=CC=C(C=CC=2C=CC=CC2)C=C1

InChI

InChI=1/C14H11NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H

Property Name	Value
Molecular Formula	C14H12NO2
Molecular Weight	225.08
AlogP	3.77
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	43.14
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H12NO2

Molecular Weight

225.08

AlogP

3.77

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

43.14

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	4003-94-5
NORMAN SUSDAT
FDA SRS	3W1GSV923H
PubChem	639659

Resources

Reference

CAS NUMBER

4003-94-5

NORMAN SUSDAT

FDA SRS

3W1GSV923H

PubChem

639659

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

P-NITROSTILBENE

Structure

Physicochemical Descriptors

Cross References