EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID601014610

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID601014610


InChI Key	GRKCLNBMVZEVOK-UHFFFAOYSA-M
Smiles	[O-]S(=O)(=O)C1=CC=CC(=C1)N=NC1=CC=C(NC2=CC=CC=C2)C=C1.CN(C)C1C=CC(C=C1)[C+](C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C
InChI	InChI=1S/C25H32N3.C18H15N3O3S/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14/h7-19,22H,1-6H3;1-13,19H,(H,22,23,24)/q+1;/p-1

InChI Key

GRKCLNBMVZEVOK-UHFFFAOYSA-M

Smiles

[O-]S(=O)(=O)C1=CC=CC(=C1)N=NC1=CC=C(NC2=CC=CC=C2)C=C1.CN(C)C1C=CC(C=C1)[C+](C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C

InChI

InChI=1S/C25H32N3.C18H15N3O3S/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14/h7-19,22H,1-6H3;1-13,19H,(H,22,23,24)/q+1;/p-1

Property Name	Value
Molecular Formula	C43H46N6O3S
Molecular Weight	726.34
AlogP	8.77
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	103.44
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C43H46N6O3S

Molecular Weight

726.34

AlogP

8.77

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

103.44

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	65294-17-9
NORMAN SUSDAT
PubChem	154734397

Resources

Reference

CAS NUMBER

65294-17-9

NORMAN SUSDAT

PubChem

154734397

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

METHYLIUM, TRIS[4-(DIMETHYLAMINO)PHENYL]-, SALT WITH 3-[[4-(PHENYLAMINO)PHENYL]AZO]BENZENESULFONIC ACID (1:1)

Structure

Physicochemical Descriptors

Cross References