EcoDrugPlus


Keyword(s):	Industrial Chemicals
Molecule Category	Salt-form
UNII	50J9732WBG
EPA CompTox	DTXSID2044420

Keyword(s):

Industrial Chemicals

Molecule Category

Salt-form

UNII

50J9732WBG

EPA CompTox

DTXSID2044420


InChI Key	HKHYOKBQJILTEI-UHFFFAOYSA-M
Smiles	[Na+].OC1=CC=C(C=C1)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC=C([O-])C=C1
InChI	InChI=1/C19H14O5S.Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19;/h1-12,20-21H;/q;+1/p-1

InChI Key

HKHYOKBQJILTEI-UHFFFAOYSA-M

Smiles

[Na+].OC1=CC=C(C=C1)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC=C([O-])C=C1

InChI

InChI=1/C19H14O5S.Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19;/h1-12,20-21H;/q;+1/p-1

Property Name	Value
Molecular Formula	C19H13NaO5S
Molecular Weight	376.04
AlogP	-0.52
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	86.66
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H13NaO5S

Molecular Weight

376.04

AlogP

-0.52

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

86.66

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	34487-61-1
NORMAN SUSDAT
FDA SRS	50J9732WBG
PubChem	23686673
ChemSpider	106071.0

Resources

Reference

CAS NUMBER

34487-61-1

NORMAN SUSDAT

FDA SRS

50J9732WBG

PubChem

23686673

ChemSpider

106071.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

PHENOL RED SODIUM SALT

Structure

Physicochemical Descriptors

Cross References