EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q8B3MY9VEE
EPA CompTox	DTXSID1074628

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q8B3MY9VEE

EPA CompTox

DTXSID1074628


InChI Key	VHNTZBNCKFRVAD-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOc1ccc(cc1)S(=O)(=O)Cl
InChI	InChI=1S/C18H29ClO3S/c1-2-3-4-5-6-7-8-9-10-11-16-22-17-12-14-18(15-13-17)23(19,20)21/h12-15H,2-11,16H2,1H3

InChI Key

VHNTZBNCKFRVAD-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCOc1ccc(cc1)S(=O)(=O)Cl

InChI

InChI=1S/C18H29ClO3S/c1-2-3-4-5-6-7-8-9-10-11-16-22-17-12-14-18(15-13-17)23(19,20)21/h12-15H,2-11,16H2,1H3

Property Name	Value
Molecular Formula	C18H29Cl1O3S1
Molecular Weight	360.15
AlogP	5.91
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	43.37
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H29Cl1O3S1

Molecular Weight

360.15

AlogP

5.91

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

43.37

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	58076-34-9
NORMAN SUSDAT
FDA SRS	Q8B3MY9VEE
PubChem	93935
ChemSpider	84781.0

Resources

Reference

CAS NUMBER

58076-34-9

NORMAN SUSDAT

FDA SRS

Q8B3MY9VEE

PubChem

93935

ChemSpider

84781.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZENESULFONYL CHLORIDE, 4-(DODECYLOXY)-

Structure

Physicochemical Descriptors

Cross References