EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A3JA3W73XC
EPA CompTox	DTXSID4068905

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A3JA3W73XC

EPA CompTox

DTXSID4068905


InChI Key	NYKPGQHPZCGOFF-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(Oc2cc(Oc3cc(ccc3)[N+](=O)[O-])ccc2)ccc1
InChI	InChI=1S/C18H12N2O6/c21-19(22)13-4-1-6-15(10-13)25-17-8-3-9-18(12-17)26-16-7-2-5-14(11-16)20(23)24/h1-12H

InChI Key

NYKPGQHPZCGOFF-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(Oc2cc(Oc3cc(ccc3)[N+](=O)[O-])ccc2)ccc1

InChI

InChI=1S/C18H12N2O6/c21-19(22)13-4-1-6-15(10-13)25-17-8-3-9-18(12-17)26-16-7-2-5-14(11-16)20(23)24/h1-12H

Property Name	Value
Molecular Formula	C18H12N2O6
Molecular Weight	352.07
AlogP	5.09
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	104.74
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H12N2O6

Molecular Weight

352.07

AlogP

5.09

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

104.74

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	54060-31-0
NORMAN SUSDAT
FDA SRS	A3JA3W73XC
PubChem	104683
ChemSpider	78402.0

Resources

Reference

CAS NUMBER

54060-31-0

NORMAN SUSDAT

FDA SRS

A3JA3W73XC

PubChem

104683

ChemSpider

78402.0

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

1,3-BIS(3-NITROPHENOXY)BENZENE

Structure

Physicochemical Descriptors

Cross References