EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8071439

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8071439


InChI Key	BCYNJKQQXIODNZ-UHFFFAOYSA-N
Smiles	CCN(CC)c1ccc(cc1)C(c1ccc(cc1)N(CC)CC)c1c(ccc2c1cc(cc2)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C31H36N2O6S2/c1-5-32(6-2)25-15-9-23(10-16-25)30(24-11-17-26(18-12-24)33(7-3)8-4)31-28-21-27(40(34,35)36)19-13-22(28)14-20-29(31)41(37,38)39/h9-21,30H,5-8H2,1-4H3,(H,34,35,36)(H,37,38,39)

InChI Key

BCYNJKQQXIODNZ-UHFFFAOYSA-N

Smiles

CCN(CC)c1ccc(cc1)C(c1ccc(cc1)N(CC)CC)c1c(ccc2c1cc(cc2)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C31H36N2O6S2/c1-5-32(6-2)25-15-9-23(10-16-25)30(24-11-17-26(18-12-24)33(7-3)8-4)31-28-21-27(40(34,35)36)19-13-22(28)14-20-29(31)41(37,38)39/h9-21,30H,5-8H2,1-4H3,(H,34,35,36)(H,37,38,39)

Property Name	Value
Molecular Formula	C31H36N2O6S2
Molecular Weight	596.2
AlogP	6.21
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	115.22
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C31H36N2O6S2

Molecular Weight

596.2

AlogP

6.21

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

115.22

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	68345-20-0
NORMAN SUSDAT
PubChem	110067
ChemSpider	98852.0

Resources

Reference

CAS NUMBER

68345-20-0

NORMAN SUSDAT

PubChem

110067

ChemSpider

98852.0

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

2,7-NAPHTHALENEDISULFONIC ACID, 1-[BIS[4-(DIETHYLAMINO)PHENYL]METHYL]-

Structure

Physicochemical Descriptors

Cross References