EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID8073009

Keyword(s):

Drinking Water Chemicals ; Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID8073009


InChI Key	XVJXBJTXFXPQAN-UHFFFAOYSA-M
Smiles	OC1=CC=C(C2=CC=CC=C12)S(=O)(=O)[O-].C(C1=CC=CC=C1)[N+](CCCC)(CCCC)CCCC
InChI	InChI=1S/C19H34N.C10H8O4S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h10-14H,4-9,15-18H2,1-3H3;1-6,11H,(H,12,13,14)/q+1;/p-1

InChI Key

XVJXBJTXFXPQAN-UHFFFAOYSA-M

Smiles

OC1=CC=C(C2=CC=CC=C12)S(=O)(=O)[O-].C(C1=CC=CC=C1)[N+](CCCC)(CCCC)CCCC

InChI

InChI=1S/C19H34N.C10H8O4S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h10-14H,4-9,15-18H2,1-3H3;1-6,11H,(H,12,13,14)/q+1;/p-1

Property Name	Value
Molecular Formula	C29H41NO4S
Molecular Weight	499.28
AlogP	6.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	77.43
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C29H41NO4S

Molecular Weight

499.28

AlogP

6.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

77.43

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	102561-46-6
NORMAN SUSDAT
PubChem	124610
ChemSpider	110967.0

Resources

Reference

CAS NUMBER

102561-46-6

NORMAN SUSDAT

PubChem

124610

ChemSpider

110967.0

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

BENZYLTRIBUTYLAMMONIUM 4-HYDROXYNAPHTHALENE-1-SULFONATE

Structure

Physicochemical Descriptors

Cross References