EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	G7RZ7LC76U
EPA CompTox	DTXSID7041540

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

G7RZ7LC76U

EPA CompTox

DTXSID7041540


InChI Key	NBDAHKQJXVLAID-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O
InChI	InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)

InChI Key

NBDAHKQJXVLAID-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O

InChI

InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)

Property Name	Value
Molecular Formula	C8H5N1O6
Molecular Weight	211.01
AlogP	0.99
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	117.74
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H5N1O6

Molecular Weight

211.01

AlogP

0.99

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

117.74

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	618-88-2
NORMAN SUSDAT
FDA SRS	G7RZ7LC76U
PubChem	12069
ChemSpider	11572.0

Resources

Reference

CAS NUMBER

618-88-2

NORMAN SUSDAT

FDA SRS

G7RZ7LC76U

PubChem

12069

ChemSpider

11572.0

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

5-NITROISOPHTHALIC ACID

Structure

Physicochemical Descriptors

Cross References