EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60945105

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60945105


InChI Key	PBAXHOUGHZKSRP-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC=C(OCC=2C=CC=CC2)C=C1C
InChI	InChI=1/C14H13NO3/c1-11-9-13(7-8-14(11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3

InChI Key

PBAXHOUGHZKSRP-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC=C(OCC=2C=CC=CC2)C=C1C

InChI

InChI=1/C14H13NO3/c1-11-9-13(7-8-14(11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3

Property Name	Value
Molecular Formula	C14H14NO3
Molecular Weight	243.09
AlogP	3.48
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	52.37
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H14NO3

Molecular Weight

243.09

AlogP

3.48

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

52.37

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	22424-58-4
NORMAN SUSDAT
PubChem	257720

Resources

Reference

CAS NUMBER

22424-58-4

NORMAN SUSDAT

PubChem

257720

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

5-(BENZYLOXY)-2-NITROTOLUENE

Structure

Physicochemical Descriptors

Cross References