EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9072943

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9072943


InChI Key	QWZDGDRJLIDZKT-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1c(cccc1)C(=O)O
InChI	InChI=1S/C44H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45(43(46)41-37-33-34-38-42(41)44(47)48)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32,35-36,39-40H2,1-2H3,(H,47,48)

InChI Key

QWZDGDRJLIDZKT-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1c(cccc1)C(=O)O

InChI

InChI=1S/C44H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45(43(46)41-37-33-34-38-42(41)44(47)48)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32,35-36,39-40H2,1-2H3,(H,47,48)

Property Name	Value
Molecular Formula	C44H79N1O3
Molecular Weight	669.61
AlogP	14.35
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	36.0
Polar Surface Area	57.61
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C44H79N1O3

Molecular Weight

669.61

AlogP

14.35

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

36.0

Polar Surface Area

57.61

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	87787-81-3
NORMAN SUSDAT
PubChem	12011835
ChemSpider	16260460.0

Resources

Reference

CAS NUMBER

87787-81-3

NORMAN SUSDAT

PubChem

12011835

ChemSpider

16260460.0

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

BENZOIC ACID, 2-[(DIOCTADECYLAMINO)CARBONYL]-

Structure

Physicochemical Descriptors

Cross References