EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	PVXSFEGIHWMAOD-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCc1ccccc1[S]([O-])(=O)=O.OCCN(CCO)CCO
InChI	InChI=1S/C19H32O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22;8-4-1-7(2-5-9)3-6-10/h13-14,16-17H,2-12,15H2,1H3,(H,20,21,22);8-10H,1-6H2/p-1

InChI Key

PVXSFEGIHWMAOD-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCc1ccccc1[S]([O-])(=O)=O.OCCN(CCO)CCO

InChI

InChI=1S/C19H32O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22;8-4-1-7(2-5-9)3-6-10/h13-14,16-17H,2-12,15H2,1H3,(H,20,21,22);8-10H,1-6H2/p-1

Property Name	Value
Molecular Formula	C19H32O3S1
Molecular Weight	488.31
AlogP	3.71
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	19.0
Polar Surface Area	121.13
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C19H32O3S1

Molecular Weight

488.31

AlogP

3.71

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

19.0

Polar Surface Area

121.13

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	61886-59-7
NORMAN SUSDAT
PubChem	172719
ChemSpider	150864.0

Resources

Reference

CAS NUMBER

61886-59-7

NORMAN SUSDAT

PubChem

172719

ChemSpider

150864.0

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

TEA-TRIDECYLBENZENE- SULFONATE

Structure

Physicochemical Descriptors

Cross References