EcoDrugPlus


Keyword(s):	Persistent mobile and Toxic Substances ; Food Contact Chemicals ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	E88IMG14EX
EPA CompTox	DTXSID5023792

Keyword(s):

Persistent mobile and Toxic Substances ; Food Contact Chemicals ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

E88IMG14EX

EPA CompTox

DTXSID5023792


InChI Key	ZPTVNYMJQHSSEA-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)[N+]([O-])=O
InChI	InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3

InChI Key

ZPTVNYMJQHSSEA-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)[N+]([O-])=O

InChI

InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3

Property Name	Value
Molecular Formula	C7H7N1O2
Molecular Weight	137.05
AlogP	1.9
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	43.14
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H7N1O2

Molecular Weight

137.05

AlogP

1.9

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

43.14

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	99-99-0
NORMAN SUSDAT
FDA SRS	E88IMG14EX
PubChem	7473
ChemSpider	13863774.0

Resources

Reference

CAS NUMBER

99-99-0

NORMAN SUSDAT

FDA SRS

E88IMG14EX

PubChem

7473

ChemSpider

13863774.0

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

4-NITROTOLUENE

Structure

Physicochemical Descriptors

Cross References