EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30240932

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30240932


InChI Key	KUUQXKLQMIXMMQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCN(C)c1c(N)cc(cc1)C(=O)O
InChI	InChI=1S/C26H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(2)25-20-19-23(26(29)30)22-24(25)27/h19-20,22H,3-18,21,27H2,1-2H3,(H,29,30)

InChI Key

KUUQXKLQMIXMMQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCN(C)c1c(N)cc(cc1)C(=O)O

InChI

InChI=1S/C26H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(2)25-20-19-23(26(29)30)22-24(25)27/h19-20,22H,3-18,21,27H2,1-2H3,(H,29,30)

Property Name	Value
Molecular Formula	C26H46N2O2
Molecular Weight	418.36
AlogP	7.66
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	66.56
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H46N2O2

Molecular Weight

418.36

AlogP

7.66

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

66.56

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	94199-45-8
NORMAN SUSDAT
PubChem	3023931
ChemSpider	2289976.0

Resources

Reference

CAS NUMBER

94199-45-8

NORMAN SUSDAT

PubChem

3023931

ChemSpider

2289976.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-(N-METHYL-N-OCTADECYLAMINO)-3-AMINOBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References