EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FE3Y5F8RJW
EPA CompTox	DTXSID30237549

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FE3Y5F8RJW

EPA CompTox

DTXSID30237549


InChI Key	XAOLIZQQNMUXQB-UHFFFAOYSA-N
Smiles	OCc1ccc(o1)C#N
InChI	InChI=1S/C6H5NO2/c7-3-5-1-2-6(4-8)9-5/h1-2,8H,4H2

InChI Key

XAOLIZQQNMUXQB-UHFFFAOYSA-N

Smiles

OCc1ccc(o1)C#N

InChI

InChI=1S/C6H5NO2/c7-3-5-1-2-6(4-8)9-5/h1-2,8H,4H2

Property Name	Value
Molecular Formula	C6H5N1O2
Molecular Weight	123.03
AlogP	0.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	57.16
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H5N1O2

Molecular Weight

123.03

AlogP

0.64

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

57.16

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	89149-70-2
NORMAN SUSDAT
FDA SRS	FE3Y5F8RJW
PubChem	3021406
ChemSpider	2288060.0

Resources

Reference

CAS NUMBER

89149-70-2

NORMAN SUSDAT

FDA SRS

FE3Y5F8RJW

PubChem

3021406

ChemSpider

2288060.0

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-(HYDROXYMETHYL)FURAN-2-CARBONITRILE

Structure

Physicochemical Descriptors

Cross References