EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UCP9B57DDH
EPA CompTox	DTXSID00884327

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UCP9B57DDH

EPA CompTox

DTXSID00884327


InChI Key	LLLXGCKPGCZALY-UHFFFAOYSA-N
Smiles	O=S(=O)(OCCOCCCC)C1=CC=C(C=C1)C
InChI	InChI=1/C13H20O4S/c1-3-4-9-16-10-11-17-18(14,15)13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3

InChI Key

LLLXGCKPGCZALY-UHFFFAOYSA-N

Smiles

O=S(=O)(OCCOCCCC)C1=CC=C(C=C1)C

InChI

InChI=1/C13H20O4S/c1-3-4-9-16-10-11-17-18(14,15)13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3

Property Name	Value
Molecular Formula	C13H20O4S
Molecular Weight	272.11
AlogP	2.52
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	52.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H20O4S

Molecular Weight

272.11

AlogP

2.52

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

52.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	6661-54-7
NORMAN SUSDAT
FDA SRS	UCP9B57DDH
PubChem	81178

Resources

Reference

CAS NUMBER

6661-54-7

NORMAN SUSDAT

FDA SRS

UCP9B57DDH

PubChem

81178

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

2-BUTOXYETHYL TOSYLATE

Structure

Physicochemical Descriptors

Cross References