EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID00891091

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID00891091


InChI Key	YQDDVIKRGHXRCN-UHFFFAOYSA-K
Smiles	[Al+3].O=C1C=2C=CC=CC2NC3=CC=4C(=O)C5=CC(=CC=C5NC4C=C13)S(=O)(=O)[O-].O=C1C=2C=CC=CC2NC3=CC=4C(=O)C5=CC(=CC=C5NC4C=C13)S(=O)(=O)[O-].O=C1C=2C=CC=CC2NC3=CC=4C(=O)C5=CC(=CC=C5NC4C=C13)S(=O)(=O)[O-]
InChI	InChI=1/3C20H12N2O5S.Al/c323-19-11-3-1-2-4-15(11)21-17-9-14-18(8-13(17)19)22-16-6-5-10(28(25,26)27)7-12(16)20(14)24;/h31-9H,(H,21,23)(H,22,24)(H,25,26,27);/q;;;+3/p-3

InChI Key

YQDDVIKRGHXRCN-UHFFFAOYSA-K

Smiles

[Al+3].O=C1C=2C=CC=CC2NC3=CC=4C(=O)C5=CC(=CC=C5NC4C=C13)S(=O)(=O)[O-].O=C1C=2C=CC=CC2NC3=CC=4C(=O)C5=CC(=CC=C5NC4C=C13)S(=O)(=O)[O-].O=C1C=2C=CC=CC2NC3=CC=4C(=O)C5=CC(=CC=C5NC4C=C13)S(=O)(=O)[O-]

InChI

InChI=1/3C20H12N2O5S.Al/c3*23-19-11-3-1-2-4-15(11)21-17-9-14-18(8-13(17)19)22-16-6-5-10(28(25,26)27)7-12(16)20(14)24;/h3*1-9H,(H,21,23)(H,22,24)(H,25,26,27);/q;;;+3/p-3

Property Name	Value
Molecular Formula	C20H12N2O5S
Molecular Weight	1200.1
AlogP	7.36
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	368.76
Heavy Atoms	85.0

Property Name

Value

Molecular Formula

C20H12N2O5S

Molecular Weight

1200.1

AlogP

7.36

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

368.76

Heavy Atoms

85.0

Resources	Reference
CAS NUMBER	75431-69-5
NORMAN SUSDAT
PubChem	13742711

Resources

Reference

CAS NUMBER

75431-69-5

NORMAN SUSDAT

PubChem

13742711

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

ALUMINIUM TRIS(5,7,12,14-TETRAHYDRO-7,14-DIOXOQUINO[2,3-B]ACRIDINE-2-SULPHONATE)

Structure

Physicochemical Descriptors

Cross References