EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	66Q2ZUF83N
EPA CompTox	DTXSID90872819

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

66Q2ZUF83N

EPA CompTox

DTXSID90872819


InChI Key	GUXACCKTQWVTLG-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc2ccc3c(ccc4ccc1c2c34)[N+]([O-])=O
InChI	InChI=1S/C16H8N2O4/c19-17(20)13-8-4-10-2-6-12-14(18(21)22)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H

InChI Key

GUXACCKTQWVTLG-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc2ccc3c(ccc4ccc1c2c34)[N+]([O-])=O

InChI

InChI=1S/C16H8N2O4/c19-17(20)13-8-4-10-2-6-12-14(18(21)22)7-3-9-1-5-11(13)16(10)15(9)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	42397-64-8
NORMAN SUSDAT
FDA SRS	66Q2ZUF83N
PubChem	39184
ChemSpider	35848.0

Resources

Reference

CAS NUMBER

42397-64-8

NORMAN SUSDAT

FDA SRS

66Q2ZUF83N

PubChem

39184

ChemSpider

35848.0

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

1,6-DINITROPYRENE

Structure

Physicochemical Descriptors

Cross References