EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID60925467

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID60925467


InChI Key	KYBYPDUGGWLXNO-UHFFFAOYSA-N
Smiles	NCCN.[H]C(CCCCC)=C([H])CC([H])=C([H])CCCCCCCC(O)=O.[H]C(CCCCC)=C([H])CC([H])=C([H])CCCCCCCC(O)=O
InChI	InChI=1S/2C18H32O2.C2H8N2/c21-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h26-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-4H2

InChI Key

KYBYPDUGGWLXNO-UHFFFAOYSA-N

Smiles

NCCN.[H]C(CCCCC)=C([H])CC([H])=C([H])CCCCCCCC(O)=O.[H]C(CCCCC)=C([H])CC([H])=C([H])CCCCCCCC(O)=O

InChI

InChI=1S/2C18H32O2.C2H8N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-4H2

Property Name	Value
Molecular Formula	C38H72N2O4
Molecular Weight	620.55
AlogP	10.67
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	29.0
Polar Surface Area	126.64
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C38H72N2O4

Molecular Weight

620.55

AlogP

10.67

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

29.0

Polar Surface Area

126.64

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	12624-35-0
NORMAN SUSDAT
PubChem	166719

Resources

Reference

CAS NUMBER

12624-35-0

NORMAN SUSDAT

PubChem

166719

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...

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

Last update: Monday, 3 November 2025

POLY(ETHYLENEDIAMINE-CO-LINOLEIC ACID DIMER)

Structure

Physicochemical Descriptors

Cross References