EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HWZ4YK76V6
EPA CompTox	DTXSID501015441

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HWZ4YK76V6

EPA CompTox

DTXSID501015441


InChI Key	RBYJOOWYRXEJAM-UHFFFAOYSA-M
Smiles	c1ccc(cc1)Nc2cc3c(cc2S(=O)(=O)[O-])nc4c5cccc(c5c(cc4[n+]3c6ccccc6)Nc7ccccc7)S(=O)(=O)[O-].[Na+]
InChI	InChI=1S/C34H24N4O6S2/c39-45(40,41)31-18-10-17-25-33(31)28(36-23-13-6-2-7-14-23)20-30-34(25)37-26-21-32(46(42,43)44)27(35-22-11-4-1-5-12-22)19-29(26)38(30)24-15-8-3-9-16-24/h1-21H,(H3,35,36,39,40,41,42,43,44)/p+1

InChI Key

RBYJOOWYRXEJAM-UHFFFAOYSA-M

Smiles

c1ccc(cc1)Nc2cc3c(cc2S(=O)(=O)[O-])nc4c5cccc(c5c(cc4[n+]3c6ccccc6)Nc7ccccc7)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C34H24N4O6S2/c39-45(40,41)31-18-10-17-25-33(31)28(36-23-13-6-2-7-14-23)20-30-34(25)37-26-21-32(46(42,43)44)27(35-22-11-4-1-5-12-22)19-29(26)38(30)24-15-8-3-9-16-24/h1-21H,(H3,35,36,39,40,41,42,43,44)/p+1

Property Name	Value
Molecular Formula	C34H25N4O6S2
Molecular Weight	648.11
AlogP	5.43
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	154.63
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C34H25N4O6S2

Molecular Weight

648.11

AlogP

5.43

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

154.63

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	6378-88-7
NORMAN SUSDAT
FDA SRS	HWZ4YK76V6
PubChem	111203
ChemSpider	99802.0

Resources

Reference

CAS NUMBER

6378-88-7

NORMAN SUSDAT

FDA SRS

HWZ4YK76V6

PubChem

111203

ChemSpider

99802.0

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

C.I. SOLVENT BLUE 49

Structure

Physicochemical Descriptors

Cross References