EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EF97P3227C

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EF97P3227C


InChI Key	WRUSVQOKJIDBLP-HWKANZROSA-N
Smiles	CC=C(C)C(=O)NCC(=O)O
InChI	InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+

InChI Key

WRUSVQOKJIDBLP-HWKANZROSA-N

Smiles

CC=C(C)C(=O)NCC(=O)O

InChI

InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+

Property Name	Value
Molecular Formula	C7H11N1O3
Molecular Weight	157.07
AlogP	0.99
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	69.89
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H11N1O3

Molecular Weight

157.07

AlogP

0.99

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

69.89

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	35842-45-6
NORMAN SUSDAT
FDA SRS	EF97P3227C
PubChem	6441567
ChemSpider	4945715.0

Resources

Reference

CAS NUMBER

35842-45-6

NORMAN SUSDAT

FDA SRS

EF97P3227C

PubChem

6441567

ChemSpider

4945715.0

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

N-TIGLOYLGLYCINE

Structure

Physicochemical Descriptors

Cross References