EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40240746

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40240746


InChI Key	CCURTKJJWYUDJV-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCCCC(=O)O
InChI	InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43(41(44)37-33-34-38-42(45)46)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,45,46)

InChI Key

CCURTKJJWYUDJV-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCCCC(=O)O

InChI

InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43(41(44)37-33-34-38-42(45)46)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,45,46)

Property Name	Value
Molecular Formula	C42H83N1O3
Molecular Weight	649.64
AlogP	13.98
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	39.0
Polar Surface Area	57.61
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C42H83N1O3

Molecular Weight

649.64

AlogP

13.98

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

39.0

Polar Surface Area

57.61

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	94135-17-8
NORMAN SUSDAT
PubChem	3023708
ChemSpider	2289819.0

Resources

Reference

CAS NUMBER

94135-17-8

NORMAN SUSDAT

PubChem

3023708

ChemSpider

2289819.0

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

6-(DIOCTADECYLAMINO)-6-OXOHEXANOIC ACID

Structure

Physicochemical Descriptors

Cross References