EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9WL078BM46

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9WL078BM46


InChI Key	UBXUDSPYIGPGGP-UHFFFAOYSA-N
Smiles	CCC(N)(C(O)=O)c1ccccc1
InChI	InChI=1S/C10H13NO2/c1-2-10(11,9(12)13)8-6-4-3-5-7-8/h3-7H,2,11H2,1H3,(H,12,13)

InChI Key

UBXUDSPYIGPGGP-UHFFFAOYSA-N

Smiles

CCC(N)(C(O)=O)c1ccccc1

InChI

InChI=1S/C10H13NO2/c1-2-10(11,9(12)13)8-6-4-3-5-7-8/h3-7H,2,11H2,1H3,(H,12,13)

Property Name	Value
Molecular Formula	C10H13N1O2
Molecular Weight	179.09
AlogP	1.34
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	63.32
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H13N1O2

Molecular Weight

179.09

AlogP

1.34

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

63.32

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5438-07-3
NORMAN SUSDAT
FDA SRS	9WL078BM46
PubChem	89317
ChemSpider	80604.0

Resources

Reference

CAS NUMBER

5438-07-3

NORMAN SUSDAT

FDA SRS

9WL078BM46

PubChem

89317

ChemSpider

80604.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-AMINO-2-PHENYLBUTANOIC ACID

Structure

Physicochemical Descriptors

Cross References