EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4069505

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4069505


InChI Key	IKTATFPKRSYODN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCn1c2c(cc(cc2)S(=O)(=O)[O-])[nH+]c1c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C31H45N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-33-30-23-22-28(40(37,38)39)25-29(30)32-31(33)26-18-20-27(21-19-26)34(35)36/h18-23,25H,2-17,24H2,1H3,(H,37,38,39)

InChI Key

IKTATFPKRSYODN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCn1c2c(cc(cc2)S(=O)(=O)[O-])[nH+]c1c1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C31H45N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-33-30-23-22-28(40(37,38)39)25-29(30)32-31(33)26-18-20-27(21-19-26)34(35)36/h18-23,25H,2-17,24H2,1H3,(H,37,38,39)

Property Name	Value
Molecular Formula	C31H45N3O5S1
Molecular Weight	571.31
AlogP	9.12
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	20.0
Polar Surface Area	115.33
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C31H45N3O5S1

Molecular Weight

571.31

AlogP

9.12

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

20.0

Polar Surface Area

115.33

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	61813-45-4
NORMAN SUSDAT
PubChem	45789497
ChemSpider	4588740.0

Resources

Reference

CAS NUMBER

61813-45-4

NORMAN SUSDAT

PubChem

45789497

ChemSpider

4588740.0

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

1H-BENZIMIDAZOLE-5-SULFONIC ACID, 2-(4-NITROPHENYL)-1-OCTADECYL-

Structure

Physicochemical Descriptors

Cross References