EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40234408

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40234408


InChI Key	HVGTUZKFPRMYSV-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])C1=CC=C(C(N)=C1)N(C)CCCCCCCCCCCCCCCCCC
InChI	InChI=1/C25H46N2O3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(2)25-20-19-23(22-24(25)26)31(28,29)30;/h19-20,22H,3-18,21,26H2,1-2H3,(H,28,29,30);/q;+1/p-1

InChI Key

HVGTUZKFPRMYSV-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])C1=CC=C(C(N)=C1)N(C)CCCCCCCCCCCCCCCCCC

InChI

InChI=1/C25H46N2O3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(2)25-20-19-23(22-24(25)26)31(28,29)30;/h19-20,22H,3-18,21,26H2,1-2H3,(H,28,29,30);/q;+1/p-1

Property Name	Value
Molecular Formula	C25H46N2O3S
Molecular Weight	476.3
AlogP	3.87
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	19.0
Polar Surface Area	86.46
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C25H46N2O3S

Molecular Weight

476.3

AlogP

3.87

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

19.0

Polar Surface Area

86.46

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	85204-32-6
NORMAN SUSDAT
PubChem	21149640

Resources

Reference

CAS NUMBER

85204-32-6

NORMAN SUSDAT

PubChem

21149640

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

SODIUM 3-AMINO-4-(METHYLOCTADECYLAMINO)BENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References