EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID401334975

Keyword(s):

Drinking Water Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID401334975


InChI Key	ZAUATMGOLMYDNR-UHFFFAOYNA-M
Smiles	C(C1=CC=CC=C1)(=O)[O-].C(C1=CC=CC=C1)[N+](C)(C)CC(CCCCCCCCCC)O
InChI	InChI=1/C21H38NO.C7H6O2/c1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20;8-7(9)6-4-2-1-3-5-6/h11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1

InChI Key

ZAUATMGOLMYDNR-UHFFFAOYNA-M

Smiles

C(C1=CC=CC=C1)(=O)[O-].C(C1=CC=CC=C1)[N+](C)(C)CC(CCCCCCCCCC)O

InChI

InChI=1/C21H38NO.C7H6O2/c1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20;8-7(9)6-4-2-1-3-5-6/h11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1

Property Name	Value
Molecular Formula	C28H43NO3
Molecular Weight	441.32
AlogP	5.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	60.36
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H43NO3

Molecular Weight

441.32

AlogP

5.2

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

60.36

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	113694-52-3
NORMAN SUSDAT
PubChem	5463769
ChemSpider	4576337.0

Resources

Reference

CAS NUMBER

113694-52-3

NORMAN SUSDAT

PubChem

5463769

ChemSpider

4576337.0

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

N-(2-HYDROXYDODECYL)-N,N-DIMETHYL-BENZENEMETHANAMINIUM BENZOATE (1:1)

Structure

Physicochemical Descriptors

Cross References