EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XZD9PV2PSL

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XZD9PV2PSL


InChI Key	YWIQQKOKNPPGDO-VURMDHGXSA-N
Smiles	N/C(=Cc1ccccc1)C(=O)O
InChI	InChI=1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/b8-6-

InChI Key

YWIQQKOKNPPGDO-VURMDHGXSA-N

Smiles

N/C(=Cc1ccccc1)C(=O)O

InChI

InChI=1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/b8-6-

Property Name	Value
Molecular Formula	C9H9NO2
Molecular Weight	163.06
AlogP	1.07
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	63.32
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H9NO2

Molecular Weight

163.06

AlogP

1.07

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

63.32

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	7060-39-1
NORMAN SUSDAT
FDA SRS	XZD9PV2PSL
PubChem	5702627

Resources

Reference

CAS NUMBER

7060-39-1

NORMAN SUSDAT

FDA SRS

XZD9PV2PSL

PubChem

5702627

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

PHENYLDEHYDROALANINE

Structure

Physicochemical Descriptors

Cross References