EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4CWA98G3L7
EPA CompTox	DTXSID10445943

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4CWA98G3L7

EPA CompTox

DTXSID10445943


InChI Key	DCICDMMXFIELDF-UHFFFAOYSA-N
Smiles	CC(C)C(=O)NCC(=O)O
InChI	InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)

InChI Key

DCICDMMXFIELDF-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)

Property Name	Value
Molecular Formula	C6H11N1O3
Molecular Weight	145.07
AlogP	0.68
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	69.89
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H11N1O3

Molecular Weight

145.07

AlogP

0.68

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

69.89

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	15926-18-8
NORMAN SUSDAT
FDA SRS	4CWA98G3L7
PubChem	10855600
ChemSpider	9030891.0

Resources

Reference

CAS NUMBER

15926-18-8

NORMAN SUSDAT

FDA SRS

4CWA98G3L7

PubChem

10855600

ChemSpider

9030891.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

ISOBUTYRYLGLYCINE

Structure

Physicochemical Descriptors

Cross References