EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Human Metabolites
Molecule Category	Free-form
UNII	51U7E9MW6I
EPA CompTox	DTXSID2073514

Keyword(s):

Drinking Water Chemicals ; Human Metabolites

Molecule Category

Free-form

UNII

51U7E9MW6I

EPA CompTox

DTXSID2073514


InChI Key	BLYXNIHKOMELAP-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc2ccc3ccc([N+]([O-])=O)c4ccc1c2c34
InChI	InChI=1S/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H

InChI Key

BLYXNIHKOMELAP-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc2ccc3ccc([N+]([O-])=O)c4ccc1c2c34

InChI

InChI=1S/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H

Property Name	Value
Molecular Formula	C16H8N2O4
Molecular Weight	292.05
AlogP	4.4
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	86.28
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H8N2O4

Molecular Weight

292.05

AlogP

4.4

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

86.28

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	42397-65-9
NORMAN SUSDAT
FDA SRS	51U7E9MW6I
PubChem	39185
ChemSpider	35849.0

Resources

Reference

CAS NUMBER

42397-65-9

NORMAN SUSDAT

FDA SRS

51U7E9MW6I

PubChem

39185

ChemSpider

35849.0

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, 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

1,8-DINITROPYRENE

Structure

Physicochemical Descriptors

Cross References