EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80953505

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80953505


InChI Key	CBQNIZHQMHRCGW-HYNBPGMHSA-N
Smiles	O=[N+]([O-])C=1C=CC2=C(C1)C(C=CC3N(C4=NC=5C=CC=CC5N=C4[NH+]3CC=C)CC=C)=C(C=6C=CC=CC6)N2C.O=S(=O)([O-])C1=CC=C(C=C1)C
InChI	InChI=1/C32H28N6O2.C7H8O3S/c1-4-19-36-29(37(20-5-2)32-31(36)33-26-13-9-10-14-27(26)34-32)18-16-24-25-21-23(38(39)40)15-17-28(25)35(3)30(24)22-11-7-6-8-12-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-18,21,29H,1-2,19-20H2,3H3;2-5H,1H3,(H,8,9,10)

InChI Key

CBQNIZHQMHRCGW-HYNBPGMHSA-N

Smiles

O=[N+]([O-])C=1C=CC2=C(C1)C(C=CC3N(C4=NC=5C=CC=CC5N=C4[NH+]3CC=C)CC=C)=C(C=6C=CC=CC6)N2C.O=S(=O)([O-])C1=CC=C(C=C1)C

InChI

InChI=1/C32H28N6O2.C7H8O3S/c1-4-19-36-29(37(20-5-2)32-31(36)33-26-13-9-10-14-27(26)34-32)18-16-24-25-21-23(38(39)40)15-17-28(25)35(3)30(24)22-11-7-6-8-12-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-18,21,29H,1-2,19-20H2,3H3;2-5H,1H3,(H,8,9,10)

Property Name	Value
Molecular Formula	C32H29N6O2
Molecular Weight	700.25
AlogP	7.98
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	134.7
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C32H29N6O2

Molecular Weight

700.25

AlogP

7.98

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

134.7

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	31521-55-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

31521-55-8

NORMAN SUSDAT

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

1,3-DIALLYL-2-[2-(1-METHYL-5-NITRO-2-PHENYLINDOL-3-YL)VINYL]-1H-IMIDAZO[4,5-B]QUINOXALINIUM TOLUENE-P-SULPHONATE

Structure

Physicochemical Descriptors

Cross References