EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HC7QZ5NJ55
EPA CompTox	DTXSID6066993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HC7QZ5NJ55

EPA CompTox

DTXSID6066993


InChI Key	HGAHFVOTRBLLFI-UHFFFAOYSA-N
Smiles	CC(C)(CNc1ccc(cc1)N=O)[N+](=O)[O-]
InChI	InChI=1S/C10H13N3O3/c1-10(2,13(15)16)7-11-8-3-5-9(12-14)6-4-8/h3-6,11H,7H2,1-2H3

InChI Key

HGAHFVOTRBLLFI-UHFFFAOYSA-N

Smiles

CC(C)(CNc1ccc(cc1)N=O)[N+](=O)[O-]

InChI

InChI=1S/C10H13N3O3/c1-10(2,13(15)16)7-11-8-3-5-9(12-14)6-4-8/h3-6,11H,7H2,1-2H3

Property Name	Value
Molecular Formula	C10H13N3O3
Molecular Weight	223.1
AlogP	2.55
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	84.6
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H13N3O3

Molecular Weight

223.1

AlogP

2.55

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

84.6

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	24458-48-8
NORMAN SUSDAT
FDA SRS	HC7QZ5NJ55
PubChem	90510
ChemSpider	81719.0

Resources

Reference

CAS NUMBER

24458-48-8

NORMAN SUSDAT

FDA SRS

HC7QZ5NJ55

PubChem

90510

ChemSpider

81719.0

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

N-(2-METHYL-2-NITROPROPYL)-4-NITROSOANILINE

Structure

Physicochemical Descriptors

Cross References