EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KW3LW8W3QX
EPA CompTox	DTXSID70240077

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KW3LW8W3QX

EPA CompTox

DTXSID70240077


InChI Key	AGUUXLHIEOFRGU-UHFFFAOYSA-N
Smiles	Cc1c(Oc2cc(Oc3c(C)cccc3)c(cc2)[N+](=O)[O-])cccc1
InChI	InChI=1S/C20H17NO4/c1-14-7-3-5-9-18(14)24-16-11-12-17(21(22)23)20(13-16)25-19-10-6-4-8-15(19)2/h3-13H,1-2H3

InChI Key

AGUUXLHIEOFRGU-UHFFFAOYSA-N

Smiles

Cc1c(Oc2cc(Oc3c(C)cccc3)c(cc2)[N+](=O)[O-])cccc1

InChI

InChI=1S/C20H17NO4/c1-14-7-3-5-9-18(14)24-16-11-12-17(21(22)23)20(13-16)25-19-10-6-4-8-15(19)2/h3-13H,1-2H3

Property Name	Value
Molecular Formula	C20H17N1O4
Molecular Weight	335.12
AlogP	5.8
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	61.6
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H17N1O4

Molecular Weight

335.12

AlogP

5.8

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

61.6

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	93980-94-0
NORMAN SUSDAT
FDA SRS	KW3LW8W3QX
PubChem	3023149
ChemSpider	2289441.0

Resources

Reference

CAS NUMBER

93980-94-0

NORMAN SUSDAT

FDA SRS

KW3LW8W3QX

PubChem

3023149

ChemSpider

2289441.0

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

2,4-BIS(2-METHYLPHENOXY)-1-NITROBENZENE

Structure

Physicochemical Descriptors

Cross References