EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID9065944

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID9065944


InChI Key	CZWHGIACASUWJC-UHFFFAOYSA-L
Smiles	[Na+].[Na+].CCCCCCCCCCCCc1ccc(N/N=C/2C(=O)c3c(cc(cc3NC(=O)C)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])cc1
InChI	InChI=1S/C30H39N3O8S2/c1-3-4-5-6-7-8-9-10-11-12-13-22-14-16-24(17-15-22)32-33-29-27(43(39,40)41)19-23-18-25(42(36,37)38)20-26(31-21(2)34)28(23)30(29)35/h14-20,32H,3-13H2,1-2H3,(H,31,34)(H,36,37,38)(H,39,40,41)/b33-29-

InChI Key

CZWHGIACASUWJC-UHFFFAOYSA-L

Smiles

[Na+].[Na+].CCCCCCCCCCCCc1ccc(N/N=C/2C(=O)c3c(cc(cc3NC(=O)C)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])cc1

InChI

InChI=1S/C30H39N3O8S2/c1-3-4-5-6-7-8-9-10-11-12-13-22-14-16-24(17-15-22)32-33-29-27(43(39,40)41)19-23-18-25(42(36,37)38)20-26(31-21(2)34)28(23)30(29)35/h14-20,32H,3-13H2,1-2H3,(H,31,34)(H,36,37,38)(H,39,40,41)/b33-29-

Property Name	Value
Molecular Formula	C30H39N3O8S2
Molecular Weight	633.22
AlogP	6.9
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	16.0
Polar Surface Area	182.79
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C30H39N3O8S2

Molecular Weight

633.22

AlogP

6.9

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

16.0

Polar Surface Area

182.79

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	15792-43-5
NORMAN SUSDAT
PubChem	101916022
ChemSpider	7850471.0

Resources

Reference

CAS NUMBER

15792-43-5

NORMAN SUSDAT

PubChem

101916022

ChemSpider

7850471.0

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. ACID RED 138, DISODIUM SALT

Structure

Physicochemical Descriptors

Cross References