EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B3SIW51L7I

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B3SIW51L7I


InChI Key	UAXMPVJRTGNEPS-UHFFFAOYSA-N
Smiles	CC(C)CC(C)O[P](S)(=S)OC(C)C;[Zn++].CC(C)CC(C)O[P]([S-])(=S)OC(C)C.CC(C)CC(C)O[P]([S-])(=S)OC(C)C
InChI	InChI=1S/C9H21O2PS2/c1-7(2)6-9(5)11-12(13,14)10-8(3)4/h7-9H,6H2,1-5H3,(H,13,14)

InChI Key

UAXMPVJRTGNEPS-UHFFFAOYSA-N

Smiles

CC(C)CC(C)O[P](S)(=S)OC(C)C;[Zn++].CC(C)CC(C)O[P]([S-])(=S)OC(C)C.CC(C)CC(C)O[P]([S-])(=S)OC(C)C

InChI

InChI=1S/C9H21O2PS2/c1-7(2)6-9(5)11-12(13,14)10-8(3)4/h7-9H,6H2,1-5H3,(H,13,14)

Property Name	Value
Molecular Formula	C9H21O2P1S2
Molecular Weight	256.07
AlogP	4.02
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	18.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H21O2P1S2

Molecular Weight

256.07

AlogP

4.02

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

18.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	84605-28-7
NORMAN SUSDAT
FDA SRS	B3SIW51L7I

Resources

Reference

CAS NUMBER

84605-28-7

NORMAN SUSDAT

FDA SRS

B3SIW51L7I

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...

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Last update: Monday, 3 November 2025

PHOSPHORODITHIOIC ACID, MIXED O,O-BIS(1,3-DIMETHYLBUTYL AND ISO-PR) ESTERS

Structure

Physicochemical Descriptors

Cross References