EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ONP3ME32DL
EPA CompTox	DTXSID1032484

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ONP3ME32DL

EPA CompTox

DTXSID1032484


InChI Key	WWJZWCUNLNYYAU-UHFFFAOYSA-N
Smiles	COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
InChI	InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3

InChI Key

WWJZWCUNLNYYAU-UHFFFAOYSA-N

Smiles

COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1

InChI

InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3

Property Name	Value
Molecular Formula	C16H20O6P2S3
Molecular Weight	465.99
AlogP	5.63
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	10.0
Polar Surface Area	55.38
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C16H20O6P2S3

Molecular Weight

465.99

AlogP

5.63

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

10.0

Polar Surface Area

55.38

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	3383-96-8
NORMAN SUSDAT
FDA SRS	ONP3ME32DL
PubChem	5392
ChemSpider	5199.0

Resources

Reference

CAS NUMBER

3383-96-8

NORMAN SUSDAT

FDA SRS

ONP3ME32DL

PubChem

5392

ChemSpider

5199.0

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

TEMEPHOS

Structure

Physicochemical Descriptors

Cross References