EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S83VRS5OT3
EPA CompTox	DTXSID6069793

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S83VRS5OT3

EPA CompTox

DTXSID6069793


InChI Key	JHHVDPLPBJASDF-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCn1c2c(cc(cc2)S(=O)(=O)O)nc1c1ccc(N)cc1
InChI	InChI=1S/C31H47N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-23-22-28(38(35,36)37)25-29(30)33-31(34)26-18-20-27(32)21-19-26/h18-23,25H,2-17,24,32H2,1H3,(H,35,36,37)

InChI Key

JHHVDPLPBJASDF-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCn1c2c(cc(cc2)S(=O)(=O)O)nc1c1ccc(N)cc1

InChI

InChI=1S/C31H47N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-23-22-28(38(35,36)37)25-29(30)33-31(34)26-18-20-27(32)21-19-26/h18-23,25H,2-17,24,32H2,1H3,(H,35,36,37)

Property Name	Value
Molecular Formula	C31H47N3O3S1
Molecular Weight	541.33
AlogP	8.79
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	98.21
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C31H47N3O3S1

Molecular Weight

541.33

AlogP

8.79

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

98.21

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	63217-35-6
NORMAN SUSDAT
FDA SRS	S83VRS5OT3
PubChem	113154
ChemSpider	101413.0

Resources

Reference

CAS NUMBER

63217-35-6

NORMAN SUSDAT

FDA SRS

S83VRS5OT3

PubChem

113154

ChemSpider

101413.0

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...

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Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References