EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	21H450VP7K
EPA CompTox	DTXSID10216776

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

21H450VP7K

EPA CompTox

DTXSID10216776


InChI Key	ZEFLNAWBWJVMFX-UHFFFAOYSA-N
Smiles	CCO[P](=O)(NC(=S)Nc1ccc(NC(=S)N[P](=O)(OCC)OCC)c(OC)c1)OCC
InChI	InChI=1S/C17H30N4O7P2S2/c1-6-25-29(22,26-7-2)20-16(31)18-13-10-11-14(15(12-13)24-5)19-17(32)21-30(23,27-8-3)28-9-4/h10-12H,6-9H2,1-5H3,(H2,18,20,22,31)(H2,19,21,23,32)

InChI Key

ZEFLNAWBWJVMFX-UHFFFAOYSA-N

Smiles

CCO[P](=O)(NC(=S)Nc1ccc(NC(=S)N[P](=O)(OCC)OCC)c(OC)c1)OCC

InChI

InChI=1S/C17H30N4O7P2S2/c1-6-25-29(22,26-7-2)20-16(31)18-13-10-11-14(15(12-13)24-5)19-17(32)21-30(23,27-8-3)28-9-4/h10-12H,6-9H2,1-5H3,(H2,18,20,22,31)(H2,19,21,23,32)

Property Name	Value
Molecular Formula	C17H30N4O7P2S2
Molecular Weight	528.1
AlogP	5.07
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	129.07
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C17H30N4O7P2S2

Molecular Weight

528.1

AlogP

5.07

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

129.07

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	66608-32-0
NORMAN SUSDAT
FDA SRS	21H450VP7K

Resources

Reference

CAS NUMBER

66608-32-0

NORMAN SUSDAT

FDA SRS

21H450VP7K

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

IMCARBOFOS

Structure

Physicochemical Descriptors

Cross References