EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KGV3GUQ2LL
EPA CompTox	DTXSID50197156

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KGV3GUQ2LL

EPA CompTox

DTXSID50197156


InChI Key	UAVWWXVXXQGHGA-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc2c(cc(cc2S(=O)(=O)O)C(C)(C)C)c(c1)S(=O)(=O)O
InChI	InChI=1S/C18H24O6S2/c1-17(2,3)11-7-13-14(15(9-11)25(19,20)21)8-12(18(4,5)6)10-16(13)26(22,23)24/h7-10H,1-6H3,(H,19,20,21)(H,22,23,24)

InChI Key

UAVWWXVXXQGHGA-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc2c(cc(cc2S(=O)(=O)O)C(C)(C)C)c(c1)S(=O)(=O)O

InChI

InChI=1S/C18H24O6S2/c1-17(2,3)11-7-13-14(15(9-11)25(19,20)21)8-12(18(4,5)6)10-16(13)26(22,23)24/h7-10H,1-6H3,(H,19,20,21)(H,22,23,24)

Property Name	Value
Molecular Formula	C18H24O6S2
Molecular Weight	400.1
AlogP	3.93
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	108.74
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H24O6S2

Molecular Weight

400.1

AlogP

3.93

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

108.74

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	47486-75-9
NORMAN SUSDAT
FDA SRS	KGV3GUQ2LL
PubChem	3016463
ChemSpider	2284405.0

Resources

Reference

CAS NUMBER

47486-75-9

NORMAN SUSDAT

FDA SRS

KGV3GUQ2LL

PubChem

3016463

ChemSpider

2284405.0

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

3,7-DI-TERT-BUTYLNAPHTHALENE-1,5-DISULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References