EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60880522

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60880522


InChI Key	KIHVMOUITFPOEI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCc1ccc(OP(S)(=S)Oc2ccc(CCCCCCCCCCCC)cc2)cc1
InChI	InChI=1S/C36H59O2PS2/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-29-35(30-26-33)37-39(40,41)38-36-31-27-34(28-32-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3,(H,40,41)

InChI Key

KIHVMOUITFPOEI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCc1ccc(OP(S)(=S)Oc2ccc(CCCCCCCCCCCC)cc2)cc1

InChI

InChI=1S/C36H59O2PS2/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-29-35(30-26-33)37-39(40,41)38-36-31-27-34(28-32-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3,(H,40,41)

Property Name	Value
Molecular Formula	C36H59O2P1S2
Molecular Weight	618.37
AlogP	13.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	26.0
Polar Surface Area	18.46
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C36H59O2P1S2

Molecular Weight

618.37

AlogP

13.23

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

26.0

Polar Surface Area

18.46

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	22135-55-3
NORMAN SUSDAT
PubChem	121669
ChemSpider	108560.0

Resources

Reference

CAS NUMBER

22135-55-3

NORMAN SUSDAT

PubChem

121669

ChemSpider

108560.0

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

O,O-BIS(4-DODECYLPHENYL) HYDROGEN PHOSPHORODITHIOATE

Structure

Physicochemical Descriptors

Cross References