EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AUC5775J4R
EPA CompTox	DTXSID70201603

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AUC5775J4R

EPA CompTox

DTXSID70201603


InChI Key	JYHOMEFOTKWQPN-UHFFFAOYSA-N
Smiles	OC(=O)c1c(cccc1Cl)[N+](=O)[O-]
InChI	InChI=1S/C7H4ClNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11)

InChI Key

JYHOMEFOTKWQPN-UHFFFAOYSA-N

Smiles

OC(=O)c1c(cccc1Cl)[N+](=O)[O-]

InChI

InChI=1S/C7H4ClNO4/c8-4-2-1-3-5(9(12)13)6(4)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	5344-49-0
NORMAN SUSDAT
FDA SRS	AUC5775J4R
PubChem	79287
ChemSpider	71611.0

Resources

Reference

CAS NUMBER

5344-49-0

NORMAN SUSDAT

FDA SRS

AUC5775J4R

PubChem

79287

ChemSpider

71611.0

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

2-CHLORO-6-NITROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References