EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8069933

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8069933


InChI Key	QIVGPQXLZYCSEP-UHFFFAOYSA-N
Smiles	Oc1c2CCCN3CCCc(cc1C(c1cc4c5N(CCC4)CCCc5c1O)c1c(cc(cc1)S(=O)(=O)O)S(=O)(=O)O)c23
InChI	InChI=1S/C31H34N2O8S2/c34-30-22-7-3-13-32-11-1-5-18(28(22)32)15-24(30)27(21-10-9-20(42(36,37)38)17-26(21)43(39,40)41)25-16-19-6-2-12-33-14-4-8-23(29(19)33)31(25)35/h9-10,15-17,27,34-35H,1-8,11-14H2,(H,36,37,38)(H,39,40,41)

InChI Key

QIVGPQXLZYCSEP-UHFFFAOYSA-N

Smiles

Oc1c2CCCN3CCCc(cc1C(c1cc4c5N(CCC4)CCCc5c1O)c1c(cc(cc1)S(=O)(=O)O)S(=O)(=O)O)c23

InChI

InChI=1S/C31H34N2O8S2/c34-30-22-7-3-13-32-11-1-5-18(28(22)32)15-24(30)27(21-10-9-20(42(36,37)38)17-26(21)43(39,40)41)25-16-19-6-2-12-33-14-4-8-23(29(19)33)31(25)35/h9-10,15-17,27,34-35H,1-8,11-14H2,(H,36,37,38)(H,39,40,41)

Property Name	Value
Molecular Formula	C31H34N2O8S2
Molecular Weight	626.18
AlogP	4.17
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	155.68
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C31H34N2O8S2

Molecular Weight

626.18

AlogP

4.17

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

155.68

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	63549-43-9
NORMAN SUSDAT
PubChem	113338
ChemSpider	101574.0

Resources

Reference

CAS NUMBER

63549-43-9

NORMAN SUSDAT

PubChem

113338

ChemSpider

101574.0

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...

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

Last update: Monday, 3 November 2025

1,3-BENZENEDISULFONIC ACID, 4-[BIS(2,3,6,7-TETRAHYDRO-8-HYDROXY-1H,5H-BENZO[IJ]QUINOLIZIN-9-YL)METHYL]-

Structure

Physicochemical Descriptors

Cross References