EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GWF6ER87GX
EPA CompTox	DTXSID5066879

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GWF6ER87GX

EPA CompTox

DTXSID5066879


InChI Key	YKADUTAIRWMMFI-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(cc(c1)C#N)C(=O)O
InChI	InChI=1S/C9H5NO4/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H,(H,11,12)(H,13,14)

InChI Key

YKADUTAIRWMMFI-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(cc(c1)C#N)C(=O)O

InChI

InChI=1S/C9H5NO4/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H,(H,11,12)(H,13,14)

Property Name	Value
Molecular Formula	C9H5N1O4
Molecular Weight	191.02
AlogP	0.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	98.39
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H5N1O4

Molecular Weight

191.02

AlogP

0.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

98.39

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	23341-13-1
NORMAN SUSDAT
FDA SRS	GWF6ER87GX
PubChem	90070
ChemSpider	78060.0

Resources

Reference

CAS NUMBER

23341-13-1

NORMAN SUSDAT

FDA SRS

GWF6ER87GX

PubChem

90070

ChemSpider

78060.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

5-CYANOISOPHTHALIC ACID

Structure

Physicochemical Descriptors

Cross References