EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U8L3THM7UN
EPA CompTox	DTXSID10240334

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U8L3THM7UN

EPA CompTox

DTXSID10240334


InChI Key	GQJMBYHJULRYJZ-UHFFFAOYSA-N
Smiles	Nc1c(Sc2c(cc(cc2)[N+](=O)[O-])C(=O)c2ccccc2)ccc(c1)[N+](=O)[O-]
InChI	InChI=1S/C19H13N3O5S/c20-16-11-14(22(26)27)7-9-18(16)28-17-8-6-13(21(24)25)10-15(17)19(23)12-4-2-1-3-5-12/h1-11H,20H2

InChI Key

GQJMBYHJULRYJZ-UHFFFAOYSA-N

Smiles

Nc1c(Sc2c(cc(cc2)[N+](=O)[O-])C(=O)c2ccccc2)ccc(c1)[N+](=O)[O-]

InChI

InChI=1S/C19H13N3O5S/c20-16-11-14(22(26)27)7-9-18(16)28-17-8-6-13(21(24)25)10-15(17)19(23)12-4-2-1-3-5-12/h1-11H,20H2

Property Name	Value
Molecular Formula	C19H13N3O5S1
Molecular Weight	395.06
AlogP	4.47
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	129.37
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C19H13N3O5S1

Molecular Weight

395.06

AlogP

4.47

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

129.37

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	94030-78-1
NORMAN SUSDAT
FDA SRS	U8L3THM7UN
PubChem	3023359
ChemSpider	2289594.0

Resources

Reference

CAS NUMBER

94030-78-1

NORMAN SUSDAT

FDA SRS

U8L3THM7UN

PubChem

3023359

ChemSpider

2289594.0

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

(2-((2-AMINO-4-NITROPHENYL)THIO)-5-NITROPHENYL) PHENYL KETONE

Structure

Physicochemical Descriptors

Cross References