EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	42Q6D94SDX
EPA CompTox	DTXSID40185047

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

42Q6D94SDX

EPA CompTox

DTXSID40185047


InChI Key	NUCUIOZKXRGHSW-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(NNC2=c3ccccc3=NC2=O)cc1
InChI	InChI=1S/C14H10N4O3/c19-14-13(11-3-1-2-4-12(11)15-14)17-16-9-5-7-10(8-6-9)18(20)21/h1-8,16H,(H,15,17,19)

InChI Key

NUCUIOZKXRGHSW-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(NNC2=c3ccccc3=NC2=O)cc1

InChI

InChI=1S/C14H10N4O3/c19-14-13(11-3-1-2-4-12(11)15-14)17-16-9-5-7-10(8-6-9)18(20)21/h1-8,16H,(H,15,17,19)

Property Name	Value
Molecular Formula	C14H10N4O3
Molecular Weight	282.08
AlogP	2.36
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	96.63
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H10N4O3

Molecular Weight

282.08

AlogP

2.36

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

96.63

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	1224946-21-7
NORMAN SUSDAT
FDA SRS	42Q6D94SDX
PubChem	5381370
ChemSpider	4529348.0

Resources

Reference

CAS NUMBER

1224946-21-7

NORMAN SUSDAT

FDA SRS

42Q6D94SDX

PubChem

5381370

ChemSpider

4529348.0

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

1H-INDOLE-2,3-DIONE 3-((4-NITROPHENYL)HYDRAZONE)

Structure

Physicochemical Descriptors

Cross References