EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	92358I79RG
EPA CompTox	DTXSID90182324

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

92358I79RG

EPA CompTox

DTXSID90182324


InChI Key	JFLIEFSWGNOPJJ-JTQLQIEISA-N
Smiles	C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O
InChI	InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1

InChI Key

JFLIEFSWGNOPJJ-JTQLQIEISA-N

Smiles

C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O

InChI

InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1

Property Name	Value
Molecular Formula	C13H16N2O4
Molecular Weight	264.11
AlogP	1.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	113.97
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H16N2O4

Molecular Weight

264.11

AlogP

1.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

113.97

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	28047-15-6
NORMAN SUSDAT
FDA SRS	92358I79RG
PubChem	92258
ChemSpider	389603.0

Resources

Reference

CAS NUMBER

28047-15-6

NORMAN SUSDAT

FDA SRS

92358I79RG

PubChem

92258

ChemSpider

389603.0

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...

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Last update: Monday, 3 November 2025

PHENYLACETYLGLUTAMINE

Structure

Physicochemical Descriptors

Cross References