EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	CZM9PDG8A6
EPA CompTox	DTXSID30241429

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

CZM9PDG8A6

EPA CompTox

DTXSID30241429


InChI Key	QDFLHEXSNOIYQU-UHFFFAOYSA-M
Smiles	[K+].O=C(C=1C=CC=CC1)C2=CC=C3C=C(OS(=O)(=O)[O-])C=CC3=C2
InChI	InChI=1/C17H12O5S.K/c18-17(12-4-2-1-3-5-12)15-7-6-14-11-16(22-23(19,20)21)9-8-13(14)10-15;/h1-11H,(H,19,20,21);/q;+1/p-1

InChI Key

QDFLHEXSNOIYQU-UHFFFAOYSA-M

Smiles

[K+].O=C(C=1C=CC=CC1)C2=CC=C3C=C(OS(=O)(=O)[O-])C=CC3=C2

InChI

InChI=1/C17H12O5S.K/c18-17(12-4-2-1-3-5-12)15-7-6-14-11-16(22-23(19,20)21)9-8-13(14)10-15;/h1-11H,(H,19,20,21);/q;+1/p-1

Property Name	Value
Molecular Formula	C17H12O5S
Molecular Weight	366.0
AlogP	-0.09
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	83.5
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H12O5S

Molecular Weight

366.0

AlogP

-0.09

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

83.5

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	94333-61-6
NORMAN SUSDAT
FDA SRS	CZM9PDG8A6
PubChem	1810472

Resources

Reference

CAS NUMBER

94333-61-6

NORMAN SUSDAT

FDA SRS

CZM9PDG8A6

PubChem

1810472

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

POTASSIUM 2-BENZOYL-6-NAPHTHYL SULPHATE

Structure

Physicochemical Descriptors

Cross References