EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID3072032

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID3072032


InChI Key	DSKGJDYCSBLEMI-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].NC(=O)Nc1cc(Nc2nc(Cl)nc(N)n2)ccc1N=Nc1c(cc2cc(cc(c2c1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI	InChI=1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)/b30-29+

InChI Key

DSKGJDYCSBLEMI-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].NC(=O)Nc1cc(Nc2nc(Cl)nc(N)n2)ccc1N=Nc1c(cc2cc(cc(c2c1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)/b30-29+

Property Name	Value
Molecular Formula	C20H16Cl1N9O10S3
Molecular Weight	672.99
AlogP	2.32
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	7.0
Polar Surface Area	324.62
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C20H16Cl1N9O10S3

Molecular Weight

672.99

AlogP

2.32

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

7.0

Polar Surface Area

324.62

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	70161-14-7
NORMAN SUSDAT
PubChem	101531228
ChemSpider	85412.0

Resources

Reference

CAS NUMBER

70161-14-7

NORMAN SUSDAT

PubChem

101531228

ChemSpider

85412.0

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...

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Last update: Monday, 3 November 2025

C.I. REACTIVE ORANGE 12

Structure

Physicochemical Descriptors

Cross References