EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D4D4BD8NS9
EPA CompTox	DTXSID20239996

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D4D4BD8NS9

EPA CompTox

DTXSID20239996


InChI Key	QTURCYIFHGKXSB-UHFFFAOYSA-N
Smiles	CCN(CC)c1cc(O)c(cc1)C(c1c(O)cc(cc1)N(CC)CC)c1c(cc(cc1)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C27H34N2O8S2/c1-5-28(6-2)18-9-12-21(24(30)15-18)27(22-13-10-19(16-25(22)31)29(7-3)8-4)23-14-11-20(38(32,33)34)17-26(23)39(35,36)37/h9-17,27,30-31H,5-8H2,1-4H3,(H,32,33,34)(H,35,36,37)

InChI Key

QTURCYIFHGKXSB-UHFFFAOYSA-N

Smiles

CCN(CC)c1cc(O)c(cc1)C(c1c(O)cc(cc1)N(CC)CC)c1c(cc(cc1)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C27H34N2O8S2/c1-5-28(6-2)18-9-12-21(24(30)15-18)27(22-13-10-19(16-25(22)31)29(7-3)8-4)23-14-11-20(38(32,33)34)17-26(23)39(35,36)37/h9-17,27,30-31H,5-8H2,1-4H3,(H,32,33,34)(H,35,36,37)

Property Name	Value
Molecular Formula	C27H34N2O8S2
Molecular Weight	578.18
AlogP	4.46
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	155.68
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C27H34N2O8S2

Molecular Weight

578.18

AlogP

4.46

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

155.68

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	93964-54-6
NORMAN SUSDAT
FDA SRS	D4D4BD8NS9
PubChem	3023113
ChemSpider	2289414.0

Resources

Reference

CAS NUMBER

93964-54-6

NORMAN SUSDAT

FDA SRS

D4D4BD8NS9

PubChem

3023113

ChemSpider

2289414.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-(BIS(4-(DIETHYLAMINO)-2-HYDROXYPHENYL)METHYL)BENZENE-1,3-DISULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References