EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	Q1LIY3BO0U
EPA CompTox	DTXSID0038881

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

Q1LIY3BO0U

EPA CompTox

DTXSID0038881


InChI Key	CQPFMGBJSMSXLP-UHFFFAOYSA-M
Smiles	[Na+].[O-]S(=O)(=O)c1ccc(NN=C2C(=O)C=Cc3ccccc23)cc1
InChI	InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,17H,(H,20,21,22)/b18-16+

InChI Key

CQPFMGBJSMSXLP-UHFFFAOYSA-M

Smiles

[Na+].[O-]S(=O)(=O)c1ccc(NN=C2C(=O)C=Cc3ccccc23)cc1

InChI

InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,17H,(H,20,21,22)/b18-16+

Property Name	Value
Molecular Formula	C16H12N2O4S1
Molecular Weight	328.05
AlogP	2.35
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	95.83
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H12N2O4S1

Molecular Weight

328.05

AlogP

2.35

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

95.83

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	633-96-5
NORMAN SUSDAT
FDA SRS	Q1LIY3BO0U
ChemSpider	21171709.0

Resources

Reference

CAS NUMBER

633-96-5

NORMAN SUSDAT

FDA SRS

Q1LIY3BO0U

ChemSpider

21171709.0

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

C.I. ACID ORANGE 7

Structure

Physicochemical Descriptors

Cross References