EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CJD47C5NSF
EPA CompTox	DTXSID4025161

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CJD47C5NSF

EPA CompTox

DTXSID4025161


InChI Key	BCPQALWAROJVLE-UHFFFAOYSA-N
Smiles	Oc1ccc(Nc2c(cc(cc2)[N+](=O)[O-])[N+](=O)[O-])cc1
InChI	InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H

InChI Key

BCPQALWAROJVLE-UHFFFAOYSA-N

Smiles

Oc1ccc(Nc2c(cc(cc2)[N+](=O)[O-])[N+](=O)[O-])cc1

InChI

InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H

Property Name	Value
Molecular Formula	C12H9N3O5
Molecular Weight	275.05
AlogP	2.95
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	118.54
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H9N3O5

Molecular Weight

275.05

AlogP

2.95

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

118.54

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	119-15-3
NORMAN SUSDAT
FDA SRS	CJD47C5NSF
PubChem	3858081
ChemSpider	3083088.0

Resources

Reference

CAS NUMBER

119-15-3

NORMAN SUSDAT

FDA SRS

CJD47C5NSF

PubChem

3858081

ChemSpider

3083088.0

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

4-(2,4-DINITROANILINO)PHENOL

Structure

Physicochemical Descriptors

Cross References