EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	I5X366518D

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

I5X366518D


InChI Key	CXUBQERVBURFKG-LLVKDONJSA-N
Smiles	[Na+].NC(=O)CC[C@H](CC(=O)Cc1ccccc1)C(O)=O
InChI	InChI=1S/C14H17NO4/c15-13(17)7-6-11(14(18)19)9-12(16)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,15,17)(H,18,19)/t11-/m1/s1

InChI Key

CXUBQERVBURFKG-LLVKDONJSA-N

Smiles

[Na+].NC(=O)CC[C@H](CC(=O)Cc1ccccc1)C(O)=O

InChI

InChI=1S/C14H17NO4/c15-13(17)7-6-11(14(18)19)9-12(16)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,15,17)(H,18,19)/t11-/m1/s1

Property Name	Value
Molecular Formula	C14H17N1O4
Molecular Weight	263.12
AlogP	2.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	98.45
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H17N1O4

Molecular Weight

263.12

AlogP

2.2

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

98.45

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	104771-87-1
NORMAN SUSDAT
FDA SRS	I5X366518D

Resources

Reference

CAS NUMBER

104771-87-1

NORMAN SUSDAT

FDA SRS

I5X366518D

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

SODIUM PHENYLACETYL GLUTAMINE

Structure

Physicochemical Descriptors

Cross References