EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BG521Q2MGT

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BG521Q2MGT


InChI Key	KKJKXQYVUVWWJP-RAXLEYEMSA-N
Smiles	CC1(C)C2CCC1(C)C(=O)C2=Cc3ccc(cc3)[S](O)(=O)=O
InChI	InChI=1S/C17H20O4S/c1-16(2)14-8-9-17(16,3)15(18)13(14)10-11-4-6-12(7-5-11)22(19,20)21/h4-7,10,14H,8-9H2,1-3H3,(H,19,20,21)/b13-10-

InChI Key

KKJKXQYVUVWWJP-RAXLEYEMSA-N

Smiles

CC1(C)C2CCC1(C)C(=O)C2=Cc3ccc(cc3)[S](O)(=O)=O

InChI

InChI=1S/C17H20O4S/c1-16(2)14-8-9-17(16,3)15(18)13(14)10-11-4-6-12(7-5-11)22(19,20)21/h4-7,10,14H,8-9H2,1-3H3,(H,19,20,21)/b13-10-

Property Name	Value
Molecular Formula	C17H20O4S1
Molecular Weight	320.11
AlogP	3.34
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	71.44
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H20O4S1

Molecular Weight

320.11

AlogP

3.34

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

71.44

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	56039-58-8
NORMAN SUSDAT
FDA SRS	BG521Q2MGT
PubChem	6505726
ChemSpider	5005509.0

Resources

Reference

CAS NUMBER

56039-58-8

NORMAN SUSDAT

FDA SRS

BG521Q2MGT

PubChem

6505726

ChemSpider

5005509.0

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

BENZYLIDENE CAMPHOR SULFONIC ACID

Structure

Physicochemical Descriptors

Cross References