EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	37RBV3X49K
EPA CompTox	DTXSID2021232

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

37RBV3X49K

EPA CompTox

DTXSID2021232


InChI Key	IPVTTYAHKXZGCQ-ZBJSNUHESA-N
Smiles	[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc2c(c1)C=C(C(=O)/C2=N/Nc3ccc(c4ccccc34)[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI	InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-19+;;;

InChI Key

IPVTTYAHKXZGCQ-ZBJSNUHESA-N

Smiles

[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc2c(c1)C=C(C(=O)/C2=N/Nc3ccc(c4ccccc34)[S]([O-])(=O)=O)[S]([O-])(=O)=O

InChI

InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-19+;;;

Property Name	Value
Molecular Formula	C20H14N2O10S3
Molecular Weight	603.93
AlogP	-8.06
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	213.06
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C20H14N2O10S3

Molecular Weight

603.93

AlogP

-8.06

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

213.06

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	915-67-3
NORMAN SUSDAT
FDA SRS	37RBV3X49K
PubChem	5473445
ChemSpider	4583075.0

Resources

Reference

CAS NUMBER

915-67-3

NORMAN SUSDAT

FDA SRS

37RBV3X49K

PubChem

5473445

ChemSpider

4583075.0

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

AMARANTH

Structure

Physicochemical Descriptors

Cross References