EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	36AUM5MX2P

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

36AUM5MX2P


InChI Key	KRTNITDCKAVIFI-UHFFFAOYSA-N
Smiles	O=S(=O)(OCCCCCCCCCCCCC)C=1C=CC=CC1
InChI	InChI=1/C19H32O3S/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-23(20,21)19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3

InChI Key

KRTNITDCKAVIFI-UHFFFAOYSA-N

Smiles

O=S(=O)(OCCCCCCCCCCCCC)C=1C=CC=CC1

InChI

InChI=1/C19H32O3S/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-23(20,21)19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3

Property Name	Value
Molecular Formula	C19H32O3S
Molecular Weight	340.21
AlogP	5.7
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	14.0
Polar Surface Area	43.37
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H32O3S

Molecular Weight

340.21

AlogP

5.7

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

14.0

Polar Surface Area

43.37

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	25474-61-7
NORMAN SUSDAT
FDA SRS	36AUM5MX2P
PubChem	117520

Resources

Reference

CAS NUMBER

25474-61-7

NORMAN SUSDAT

FDA SRS

36AUM5MX2P

PubChem

117520

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

TRIDECAN-1-YL BENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References