EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5066669

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5066669


InChI Key	RJKKOTYXWNWZTJ-UHFFFAOYSA-N
Smiles	[Na+].CCN(CC)c1ccc(cc1)[C+](c2ccc(cc2)N(CC)CC)c3ccc(cc3[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI	InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1

InChI Key

RJKKOTYXWNWZTJ-UHFFFAOYSA-N

Smiles

[Na+].CCN(CC)c1ccc(cc1)[C+](c2ccc(cc2)N(CC)CC)c3ccc(cc3[S]([O-])(=O)=O)[S]([O-])(=O)=O

InChI

InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1

Property Name	Value
Molecular Formula	C27H34N2O6S2
Molecular Weight	566.15
AlogP	0.77
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	9.0
Polar Surface Area	120.65
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C27H34N2O6S2

Molecular Weight

566.15

AlogP

0.77

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

9.0

Polar Surface Area

120.65

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	21016-37-5
NORMAN SUSDAT
PubChem	88753
ChemSpider	80086.0

Resources

Reference

CAS NUMBER

21016-37-5

NORMAN SUSDAT

PubChem

88753

ChemSpider

80086.0

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

1,3-BENZENEDISULFONIC ACID, 4-[BIS[4-(DIETHYLAMINO)PHENYL]METHYL]-

Structure

Physicochemical Descriptors

Cross References