EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D72T49A73C
EPA CompTox	DTXSID80196834

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D72T49A73C

EPA CompTox

DTXSID80196834


InChI Key	APGLXTXFTYAQKC-UHFFFAOYSA-N
Smiles	Oc1cc(C#N)c(O)cc1
InChI	InChI=1S/C7H5NO2/c8-4-5-3-6(9)1-2-7(5)10/h1-3,9-10H

InChI Key

APGLXTXFTYAQKC-UHFFFAOYSA-N

Smiles

Oc1cc(C#N)c(O)cc1

InChI

InChI=1S/C7H5NO2/c8-4-5-3-6(9)1-2-7(5)10/h1-3,9-10H

Property Name	Value
Molecular Formula	C7H5N1O2
Molecular Weight	135.03
AlogP	0.97
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	64.25
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H5N1O2

Molecular Weight

135.03

AlogP

0.97

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Polar Surface Area

64.25

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	4640-29-3
NORMAN SUSDAT
FDA SRS	D72T49A73C
PubChem	78374
ChemSpider	70743.0

Resources

Reference

CAS NUMBER

4640-29-3

NORMAN SUSDAT

FDA SRS

D72T49A73C

PubChem

78374

ChemSpider

70743.0

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

2,5-DIHYDROXYBENZONITRILE

Structure

Physicochemical Descriptors

Cross References