EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2P4Y56479O
EPA CompTox	DTXSID10864094

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2P4Y56479O

EPA CompTox

DTXSID10864094


InChI Key	ULSIYEODSMZIPX-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C(CN)O
InChI	InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2

InChI Key

ULSIYEODSMZIPX-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)C(CN)O

InChI

InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2

Property Name	Value
Molecular Formula	C8H11N1O1
Molecular Weight	137.08
AlogP	0.68
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	46.25
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H11N1O1

Molecular Weight

137.08

AlogP

0.68

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

46.25

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	7568-93-6
NORMAN SUSDAT
FDA SRS	2P4Y56479O
PubChem	1000
ChemSpider	975.0

Resources

Reference

CAS NUMBER

7568-93-6

NORMAN SUSDAT

FDA SRS

2P4Y56479O

PubChem

1000

ChemSpider

975.0

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

BENZENEMETHANOL, .ALPHA.-(AMINOMETHYL)-

Structure

Physicochemical Descriptors

Cross References