EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	821LWZ3R6R
EPA CompTox	DTXSID7021235

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

821LWZ3R6R

EPA CompTox

DTXSID7021235


InChI Key	SXQCTESRRZBPHJ-UHFFFAOYSA-M
Smiles	[Na+].CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(c2cc1C)c4ccc(cc4[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI	InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1

InChI Key

SXQCTESRRZBPHJ-UHFFFAOYSA-M

Smiles

[Na+].CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(c2cc1C)c4ccc(cc4[S]([O-])(=O)=O)[S]([O-])(=O)=O

InChI

InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1

Property Name	Value
Molecular Formula	C29H35N2O7S2
Molecular Weight	580.13
AlogP	2.04
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	9.0
Polar Surface Area	132.18
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C29H35N2O7S2

Molecular Weight

580.13

AlogP

2.04

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

9.0

Polar Surface Area

132.18

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	3520-42-1
NORMAN SUSDAT
FDA SRS	821LWZ3R6R
ChemSpider	56280.0

Resources

Reference

CAS NUMBER

3520-42-1

NORMAN SUSDAT

FDA SRS

821LWZ3R6R

ChemSpider

56280.0

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

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Structure

Physicochemical Descriptors

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