EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00982993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00982993


InChI Key	JFZAJWBGISKERI-UHFFFAOYSA-N
Smiles	N#CC1=CC=C(O)C=C1O
InChI	InChI=1/C7H5NO2/c8-4-5-1-2-6(9)3-7(5)10/h1-3,9-10H

InChI Key

JFZAJWBGISKERI-UHFFFAOYSA-N

Smiles

N#CC1=CC=C(O)C=C1O

InChI

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

Property Name	Value
Molecular Formula	C7H5NO2
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

C7H5NO2

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	64419-24-5
NORMAN SUSDAT
PubChem	3017520

Resources

Reference

CAS NUMBER

64419-24-5

NORMAN SUSDAT

PubChem

3017520

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

2,4-DIHYDROXYBENZONITRILE

Structure

Physicochemical Descriptors

Cross References