EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3FV1C68XOP
EPA CompTox	DTXSID5063316

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3FV1C68XOP

EPA CompTox

DTXSID5063316


InChI Key	BYTFESSQUGDMQQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)NN
InChI	InChI=1S/C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20-19/h2-17,19H2,1H3,(H,20,21)

InChI Key

BYTFESSQUGDMQQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)NN

InChI

InChI=1S/C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20-19/h2-17,19H2,1H3,(H,20,21)

Property Name	Value
Molecular Formula	C18H38N2O1
Molecular Weight	298.3
AlogP	6.08
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	58.61
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H38N2O1

Molecular Weight

298.3

AlogP

6.08

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

58.61

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	4130-54-5
NORMAN SUSDAT
FDA SRS	3FV1C68XOP
PubChem	20088
ChemSpider	18925.0

Resources

Reference

CAS NUMBER

4130-54-5

NORMAN SUSDAT

FDA SRS

3FV1C68XOP

PubChem

20088

ChemSpider

18925.0

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...

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

Last update: Monday, 3 November 2025

OCTADECANOIC ACID, HYDRAZIDE

Structure

Physicochemical Descriptors

Cross References