EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C8W4FP6BTY
EPA CompTox	DTXSID0043973

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C8W4FP6BTY

EPA CompTox

DTXSID0043973


InChI Key	IAJOBQBIJHVGMQ-UHFFFAOYSA-N
Smiles	CP(O)(=O)CCC(N)C(O)=O
InChI	InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)

InChI Key

IAJOBQBIJHVGMQ-UHFFFAOYSA-N

Smiles

CP(O)(=O)CCC(N)C(O)=O

InChI

InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)

Property Name	Value
Molecular Formula	C5H12N1O4P1
Molecular Weight	181.05
AlogP	-0.31
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	100.62
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C5H12N1O4P1

Molecular Weight

181.05

AlogP

-0.31

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

100.62

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	51276-47-2
NORMAN SUSDAT
FDA SRS	C8W4FP6BTY
PubChem	5257279
ChemSpider	4630.0

Resources

Reference

CAS NUMBER

51276-47-2

NORMAN SUSDAT

FDA SRS

C8W4FP6BTY

PubChem

5257279

ChemSpider

4630.0

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

GLUFOSINATE

Structure

Physicochemical Descriptors

Cross References