EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form


InChI Key	PYBPYUAKCDQFCS-KVVVOXFISA-N
Smiles	CCCCCCCCC=C/CCCCCCCC(=O)O.NCCNCCN
InChI	InChI=1/C18H34O2.C4H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);7H,1-6H2

InChI Key

PYBPYUAKCDQFCS-KVVVOXFISA-N

Smiles

CCCCCCCCC=C/CCCCCCCC(=O)O.NCCNCCN

InChI

InChI=1/C18H34O2.C4H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);7H,1-6H2

Property Name	Value
Molecular Formula	C22H47N3O2
Molecular Weight	385.37
AlogP	4.6
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	19.0
Polar Surface Area	101.37
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H47N3O2

Molecular Weight

385.37

AlogP

4.6

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

19.0

Polar Surface Area

101.37

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	18016-43-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

18016-43-8

NORMAN SUSDAT

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

OLEIC ACID, COMPOUND WITH N-(2-AMINOETHYL)ETHANE-1,2-DIAMINE

Structure

Physicochemical Descriptors

Cross References