EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40240721

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40240721


InChI Key	CEMPPTOFZHZONA-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCn1c2ccc(cc2nc1c1ccc(NO)cc1)S(=O)(=O)O
InChI	InChI=1S/C31H47N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-23-22-28(39(36,37)38)25-29(30)32-31(34)26-18-20-27(33-35)21-19-26/h18-23,25,33,35H,2-17,24H2,1H3,(H,36,37,38)

InChI Key

CEMPPTOFZHZONA-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCn1c2ccc(cc2nc1c1ccc(NO)cc1)S(=O)(=O)O

InChI

InChI=1S/C31H47N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-23-22-28(39(36,37)38)25-29(30)32-31(34)26-18-20-27(33-35)21-19-26/h18-23,25,33,35H,2-17,24H2,1H3,(H,36,37,38)

Property Name	Value
Molecular Formula	C31H47N3O4S1
Molecular Weight	557.33
AlogP	9.01
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	20.0
Polar Surface Area	104.45
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C31H47N3O4S1

Molecular Weight

557.33

AlogP

9.01

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

20.0

Polar Surface Area

104.45

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	94134-62-0
NORMAN SUSDAT
PubChem	3023682
ChemSpider	2289797.0

Resources

Reference

CAS NUMBER

94134-62-0

NORMAN SUSDAT

PubChem

3023682

ChemSpider

2289797.0

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

2-(4-(HYDROXYAMINO)PHENYL)-1-OCTADECYL-1H-BENZIMIDAZOLE-5-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References