EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID0052679

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID0052679


InChI Key	HFVAFDPGUJEFBQ-UHFFFAOYSA-M
Smiles	[Na+].OC1=C(O)C2=C(C=C1S([O-])(=O)=O)C(=O)C1=C(C=CC=C1)C2=O
InChI	InChI=1S/C14H8O7S.Na/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;/h1-5,17-18H,(H,19,20,21);/q;+1/p-1

InChI Key

HFVAFDPGUJEFBQ-UHFFFAOYSA-M

Smiles

[Na+].OC1=C(O)C2=C(C=C1S([O-])(=O)=O)C(=O)C1=C(C=CC=C1)C2=O

InChI

InChI=1S/C14H8O7S.Na/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;/h1-5,17-18H,(H,19,20,21);/q;+1/p-1

Property Name	Value
Molecular Formula	C14H7NaO7S
Molecular Weight	341.98
AlogP	-2.51
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	131.8
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H7NaO7S

Molecular Weight

341.98

AlogP

-2.51

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

131.8

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	24623-77-6
NORMAN SUSDAT
PubChem	3955344

Resources

Reference

CAS NUMBER

24623-77-6

NORMAN SUSDAT

PubChem

3955344

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

ALUMINIUM HYDROXIDE OXIDE

Structure

Physicochemical Descriptors

Cross References