EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4MYK0B424T
EPA CompTox	DTXSID6061991

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4MYK0B424T

EPA CompTox

DTXSID6061991


InChI Key	JXMYUMNAEKRMIP-UHFFFAOYSA-N
Smiles	CC(C)c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C9H11NO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3

InChI Key

JXMYUMNAEKRMIP-UHFFFAOYSA-N

Smiles

CC(C)c1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C9H11NO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3

Property Name	Value
Molecular Formula	C9H11N1O2
Molecular Weight	165.08
AlogP	2.72
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	43.14
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H11N1O2

Molecular Weight

165.08

AlogP

2.72

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

43.14

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1817-47-6
NORMAN SUSDAT
FDA SRS	4MYK0B424T
PubChem	15749
ChemSpider	14976.0

Resources

Reference

CAS NUMBER

1817-47-6

NORMAN SUSDAT

FDA SRS

4MYK0B424T

PubChem

15749

ChemSpider

14976.0

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

P-NITROCUMENE

Structure

Physicochemical Descriptors

Cross References