EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2WAM5EXD5S
EPA CompTox	DTXSID20240901

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2WAM5EXD5S

EPA CompTox

DTXSID20240901


InChI Key	CITOGJZWCOOZGD-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCN(C)c1c(cc(cc1)C(=O)O)[N+](=O)[O-]
InChI	InChI=1S/C26H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(2)24-20-19-23(26(29)30)22-25(24)28(31)32/h19-20,22H,3-18,21H2,1-2H3,(H,29,30)

InChI Key

CITOGJZWCOOZGD-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCN(C)c1c(cc(cc1)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C26H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(2)24-20-19-23(26(29)30)22-25(24)28(31)32/h19-20,22H,3-18,21H2,1-2H3,(H,29,30)

Property Name	Value
Molecular Formula	C26H44N2O4
Molecular Weight	448.33
AlogP	7.99
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	20.0
Polar Surface Area	83.68
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H44N2O4

Molecular Weight

448.33

AlogP

7.99

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

20.0

Polar Surface Area

83.68

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	94160-44-8
NORMAN SUSDAT
FDA SRS	2WAM5EXD5S
PubChem	21149810
ChemSpider	2289956.0

Resources

Reference

CAS NUMBER

94160-44-8

NORMAN SUSDAT

FDA SRS

2WAM5EXD5S

PubChem

21149810

ChemSpider

2289956.0

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-(METHYLOCTADECYLAMINO)-3-NITROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References