EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0071916

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0071916


InChI Key	GSDRHHBTWYHUJM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCC#N)C(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1S/C43H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-42(48)46-39-41-47(40-38-45-37-33-36-44)43(49)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-35,37-41H2,1-2H3,(H,46,48)

InChI Key

GSDRHHBTWYHUJM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCC#N)C(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C43H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-42(48)46-39-41-47(40-38-45-37-33-36-44)43(49)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-35,37-41H2,1-2H3,(H,46,48)

Property Name	Value
Molecular Formula	C43H84N4O2
Molecular Weight	688.66
AlogP	12.8
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	40.0
Polar Surface Area	88.72
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C43H84N4O2

Molecular Weight

688.66

AlogP

12.8

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

40.0

Polar Surface Area

88.72

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	68958-49-6
NORMAN SUSDAT
PubChem	111924
ChemSpider	100356.0

Resources

Reference

CAS NUMBER

68958-49-6

NORMAN SUSDAT

PubChem

111924

ChemSpider

100356.0

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

STEARIC ACID DIAMIDE WITH 3-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]PROPANENITRILE

Structure

Physicochemical Descriptors

Cross References