EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KBJ5T7NP94
EPA CompTox	DTXSID00196275

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KBJ5T7NP94

EPA CompTox

DTXSID00196275


InChI Key	SDVYWMWQCJEYTC-UHFFFAOYSA-N
Smiles	COc1c(O)ccc(CC#N)c1
InChI	InChI=1S/C9H9NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4H2,1H3

InChI Key

SDVYWMWQCJEYTC-UHFFFAOYSA-N

Smiles

COc1c(O)ccc(CC#N)c1

InChI

InChI=1S/C9H9NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4H2,1H3

Property Name	Value
Molecular Formula	C9H9N1O2
Molecular Weight	163.06
AlogP	1.47
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	53.25
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H9N1O2

Molecular Weight

163.06

AlogP

1.47

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

53.25

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	4468-59-1
NORMAN SUSDAT
FDA SRS	KBJ5T7NP94
PubChem	78220
ChemSpider	1818.0

Resources

Reference

CAS NUMBER

4468-59-1

NORMAN SUSDAT

FDA SRS

KBJ5T7NP94

PubChem

78220

ChemSpider

1818.0

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

4-HYDROXY-3-METHOXYPHENYLACETONITRILE

Structure

Physicochemical Descriptors

Cross References