EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CF84DKH6XK
EPA CompTox	DTXSID50212772

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CF84DKH6XK

EPA CompTox

DTXSID50212772


InChI Key	NBCQLWNLTLMGCB-UHFFFAOYSA-N
Smiles	COc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1
InChI	InChI=1S/C13H11NO4/c1-17-11-6-8-13(9-7-11)18-12-4-2-10(3-5-12)14(15)16/h2-9H,1H3

InChI Key

NBCQLWNLTLMGCB-UHFFFAOYSA-N

Smiles

COc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1

InChI

InChI=1S/C13H11NO4/c1-17-11-6-8-13(9-7-11)18-12-4-2-10(3-5-12)14(15)16/h2-9H,1H3

Property Name	Value
Molecular Formula	C13H11N1O4
Molecular Weight	245.07
AlogP	3.4
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	61.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H11N1O4

Molecular Weight

245.07

AlogP

3.4

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

61.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	6337-24-2
NORMAN SUSDAT
FDA SRS	CF84DKH6XK
PubChem	80637
ChemSpider	72824.0

Resources

Reference

CAS NUMBER

6337-24-2

NORMAN SUSDAT

FDA SRS

CF84DKH6XK

PubChem

80637

ChemSpider

72824.0

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

P-(P-NITROPHENOXY)ANISOLE

Structure

Physicochemical Descriptors

Cross References