EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5HVW2QTF0D
EPA CompTox	DTXSID7025136

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5HVW2QTF0D

EPA CompTox

DTXSID7025136


InChI Key	BYFNZOKBMZKTSC-UHFFFAOYSA-N
Smiles	Cc1cc(cc(C)c1)[N+](=O)[O-]
InChI	InChI=1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3

InChI Key

BYFNZOKBMZKTSC-UHFFFAOYSA-N

Smiles

Cc1cc(cc(C)c1)[N+](=O)[O-]

InChI

InChI=1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3

Property Name	Value
Molecular Formula	C8H9N1O2
Molecular Weight	151.06
AlogP	2.21
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	43.14
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H9N1O2

Molecular Weight

151.06

AlogP

2.21

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

43.14

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	99-12-7
NORMAN SUSDAT
FDA SRS	5HVW2QTF0D
PubChem	7426
ChemSpider	7148.0

Resources

Reference

CAS NUMBER

99-12-7

NORMAN SUSDAT

FDA SRS

5HVW2QTF0D

PubChem

7426

ChemSpider

7148.0

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...

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Last update: Monday, 3 November 2025

1,3-DIMETHYL-5-NITROBENZENE

Structure

Physicochemical Descriptors

Cross References