EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1070272

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1070272


InChI Key	IQPKZDLCDCFIOS-RRABGKBLSA-M
Smiles	O=[N+]([O-])C=1C=CC=C(C=CC2=CN=[N+](C=3C=CC=CC23)C)C1.O=S(=O)([O-])C1=CC=C(C=C1)C
InChI	InChI=1/C17H14N3O2.C7H8O3S/c1-19-17-8-3-2-7-16(17)14(12-18-19)10-9-13-5-4-6-15(11-13)20(21)22;1-6-2-4-7(5-3-6)11(8,9)10/h2-12H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

InChI Key

IQPKZDLCDCFIOS-RRABGKBLSA-M

Smiles

O=[N+]([O-])C=1C=CC=C(C=CC2=CN=[N+](C=3C=CC=CC23)C)C1.O=S(=O)([O-])C1=CC=C(C=C1)C

InChI

InChI=1/C17H14N3O2.C7H8O3S/c1-19-17-8-3-2-7-16(17)14(12-18-19)10-9-13-5-4-6-15(11-13)20(21)22;1-6-2-4-7(5-3-6)11(8,9)10/h2-12H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

Property Name	Value
Molecular Formula	C17H15N3O2
Molecular Weight	463.12
AlogP	4.04
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	117.11
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C17H15N3O2

Molecular Weight

463.12

AlogP

4.04

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

117.11

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	65168-11-8
NORMAN SUSDAT
PubChem	6455061

Resources

Reference

CAS NUMBER

65168-11-8

NORMAN SUSDAT

PubChem

6455061

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

1-METHYL-4-[2-(3-NITROPHENYL)VINYL]CINNOLINIUM TOLUENE-P-SULPHONATE

Structure

Physicochemical Descriptors

Cross References