EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID60208060

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID60208060


InChI Key	HCOPYCNNZOWMTD-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])C1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34
InChI	InChI=1/C16H10O3S.Na/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;/h1-9H,(H,17,18,19);/q;+1/p-1

InChI Key

HCOPYCNNZOWMTD-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])C1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34

InChI

InChI=1/C16H10O3S.Na/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;/h1-9H,(H,17,18,19);/q;+1/p-1

Property Name	Value
Molecular Formula	C16H10O3S
Molecular Weight	304.02
AlogP	0.49
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	57.2
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H10O3S

Molecular Weight

304.02

AlogP

0.49

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

57.2

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	59323-54-5
NORMAN SUSDAT
PubChem	101009

Resources

Reference

CAS NUMBER

59323-54-5

NORMAN SUSDAT

PubChem

101009

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...

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

Last update: Monday, 3 November 2025

SODIUM PYRENE-1-SULPHONATE

Structure

Physicochemical Descriptors

Cross References