EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XOT1408EDI
EPA CompTox	DTXSID5074844

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XOT1408EDI

EPA CompTox

DTXSID5074844


InChI Key	UISKIUIWPSPSAV-UHFFFAOYSA-N
Smiles	[O-][N+](=O)C1=CC2=CC=CC3=CC=C4C=CC=C1C4=C23
InChI	InChI=1S/C16H9NO2/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H

InChI Key

UISKIUIWPSPSAV-UHFFFAOYSA-N

Smiles

[O-][N+](=O)C1=CC2=CC=CC3=CC=C4C=CC=C1C4=C23

InChI

InChI=1S/C16H9NO2/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H

Property Name	Value
Molecular Formula	C16H9NO2
Molecular Weight	247.06
AlogP	4.49
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	43.14
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H9NO2

Molecular Weight

247.06

AlogP

4.49

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

43.14

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	57835-92-4
NORMAN SUSDAT
FDA SRS	XOT1408EDI

Resources

Reference

CAS NUMBER

57835-92-4

NORMAN SUSDAT

FDA SRS

XOT1408EDI

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

4-NITROPYRENE

Structure

Physicochemical Descriptors

Cross References