EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7529K006GT
EPA CompTox	DTXSID40166538

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7529K006GT

EPA CompTox

DTXSID40166538


InChI Key	QLWXZRVOHCYKKK-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(c(NN=C2CCCCC2)cc1)[N+](=O)[O-]
InChI	InChI=1S/C12H14N4O4/c17-15(18)10-6-7-11(12(8-10)16(19)20)14-13-9-4-2-1-3-5-9/h6-8,14H,1-5H2

InChI Key

QLWXZRVOHCYKKK-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(c(NN=C2CCCCC2)cc1)[N+](=O)[O-]

InChI

InChI=1S/C12H14N4O4/c17-15(18)10-6-7-11(12(8-10)16(19)20)14-13-9-4-2-1-3-5-9/h6-8,14H,1-5H2

Property Name	Value
Molecular Formula	C12H14N4O4
Molecular Weight	278.1
AlogP	3.24
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	110.67
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H14N4O4

Molecular Weight

278.1

AlogP

3.24

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

110.67

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	1589-62-4
NORMAN SUSDAT
FDA SRS	7529K006GT
PubChem	74117
ChemSpider	66730.0

Resources

Reference

CAS NUMBER

1589-62-4

NORMAN SUSDAT

FDA SRS

7529K006GT

PubChem

74117

ChemSpider

66730.0

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

CYCLOHEXANONE 2,4-DINITROPHENYLHYDRAZONE

Structure

Physicochemical Descriptors

Cross References