EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B541I65WBL
EPA CompTox	DTXSID9023914

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B541I65WBL

EPA CompTox

DTXSID9023914


InChI Key	VEENJGZXVHKXNB-VOTSOKGWSA-N
Smiles	COP(=O)(OC)OC(C)=CC(=O)N(C)C
InChI	InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+

InChI Key

VEENJGZXVHKXNB-VOTSOKGWSA-N

Smiles

COP(=O)(OC)OC(C)=CC(=O)N(C)C

InChI

InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+

Property Name	Value
Molecular Formula	C8H16N1O5P1
Molecular Weight	237.08
AlogP	1.4
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	65.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H16N1O5P1

Molecular Weight

237.08

AlogP

1.4

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

65.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	141-66-2
NORMAN SUSDAT
FDA SRS	B541I65WBL
PubChem	5371560
ChemSpider	4522051.0

Resources

Reference

CAS NUMBER

141-66-2

NORMAN SUSDAT

FDA SRS

B541I65WBL

PubChem

5371560

ChemSpider

4522051.0

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

DICROTOPHOS

Structure

Physicochemical Descriptors

Cross References