EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	P27EEY2MW8
EPA CompTox	DTXSID9062485

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

P27EEY2MW8

EPA CompTox

DTXSID9062485


InChI Key	QUEKGYQTRJVEQC-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(ccc1Cl)[N+]([O-])=O
InChI	InChI=1S/C7H4ClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)

InChI Key

QUEKGYQTRJVEQC-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(ccc1Cl)[N+]([O-])=O

InChI

InChI=1S/C7H4ClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)

Property Name	Value
Molecular Formula	C7H4Cl1N1O4
Molecular Weight	200.98
AlogP	1.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	80.44
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H4Cl1N1O4

Molecular Weight

200.98

AlogP

1.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

80.44

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	2516-96-3
NORMAN SUSDAT
FDA SRS	P27EEY2MW8
PubChem	17287
ChemSpider	16359.0

Resources

Reference

CAS NUMBER

2516-96-3

NORMAN SUSDAT

FDA SRS

P27EEY2MW8

PubChem

17287

ChemSpider

16359.0

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

BENZOIC ACID, 2-CHLORO-5-NITRO-

Structure

Physicochemical Descriptors

Cross References