EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	75E2A9V57I
EPA CompTox	DTXSID3045069

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

75E2A9V57I

EPA CompTox

DTXSID3045069


InChI Key	DJRZPZBRKRAGBD-XGMUGIETSA-N
Smiles	[O-]S(=O)(=O)c1cccc(c1)N=Nc1c2ccccc2c(cc1)N=Nc1c2cccc(c2c(Nc2ccccc2)cc1)S(=O)(=O)[O-]
InChI	InChI=1S/C32H23N5O6S2/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43/h1-20,33H,(H,38,39,40)(H,41,42,43)/b35-34+,37-36+

InChI Key

DJRZPZBRKRAGBD-XGMUGIETSA-N

Smiles

[O-]S(=O)(=O)c1cccc(c1)N=Nc1c2ccccc2c(cc1)N=Nc1c2cccc(c2c(Nc2ccccc2)cc1)S(=O)(=O)[O-]

InChI

InChI=1S/C32H23N5O6S2/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43/h1-20,33H,(H,38,39,40)(H,41,42,43)/b35-34+,37-36+

Property Name	Value
Molecular Formula	C32H23N5O6S2
Molecular Weight	637.11
AlogP	9.06
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	170.21
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C32H23N5O6S2

Molecular Weight

637.11

AlogP

9.06

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

170.21

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	24758-50-7
NORMAN SUSDAT
FDA SRS	75E2A9V57I
ChemSpider	17729.0

Resources

Reference

CAS NUMBER

24758-50-7

NORMAN SUSDAT

FDA SRS

75E2A9V57I

ChemSpider

17729.0

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

LEVONOL FAST CYANINE 5RN

Structure

Physicochemical Descriptors

Cross References