EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	01J18G9G97
EPA CompTox	DTXSID2048959

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

01J18G9G97

EPA CompTox

DTXSID2048959


InChI Key	KSMRODHGGIIXDV-YFKPBYRVSA-N
Smiles	CC(=O)N[C@@H](CCC(N)=O)C(O)=O
InChI	InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1

InChI Key

KSMRODHGGIIXDV-YFKPBYRVSA-N

Smiles

CC(=O)N[C@@H](CCC(N)=O)C(O)=O

InChI

InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1

Property Name	Value
Molecular Formula	C7H12N2O4
Molecular Weight	188.08
AlogP	0.73
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	113.97
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H12N2O4

Molecular Weight

188.08

AlogP

0.73

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

113.97

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	2490-97-3
NORMAN SUSDAT
FDA SRS	01J18G9G97
PubChem	182230
ChemSpider	158492.0

Resources

Reference

CAS NUMBER

2490-97-3

NORMAN SUSDAT

FDA SRS

01J18G9G97

PubChem

182230

ChemSpider

158492.0

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

N2-ACETYL-L-GLUTAMINE

Structure

Physicochemical Descriptors

Cross References