EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DZ523529KM
EPA CompTox	DTXSID40944459

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DZ523529KM

EPA CompTox

DTXSID40944459


InChI Key	BTNSSVRIZUUYGM-UHFFFAOYSA-N
Smiles	N#CC(C1=CC=C(O)C=C1)C
InChI	InChI=1/C9H9NO/c1-7(6-10)8-2-4-9(11)5-3-8/h2-5,7,11H,1H3

InChI Key

BTNSSVRIZUUYGM-UHFFFAOYSA-N

Smiles

N#CC(C1=CC=C(O)C=C1)C

InChI

InChI=1/C9H9NO/c1-7(6-10)8-2-4-9(11)5-3-8/h2-5,7,11H,1H3

Property Name	Value
Molecular Formula	C9H9NO
Molecular Weight	147.07
AlogP	2.02
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	44.02
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H9NO

Molecular Weight

147.07

AlogP

2.02

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

44.02

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	21850-61-3
NORMAN SUSDAT
FDA SRS	DZ523529KM
PubChem	89543

Resources

Reference

CAS NUMBER

21850-61-3

NORMAN SUSDAT

FDA SRS

DZ523529KM

PubChem

89543

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...

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Last update: Monday, 3 November 2025

2-(4-HYDROXYPHENYL)PROPIONONITRILE

Structure

Physicochemical Descriptors

Cross References