EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MN9EK69XA2
EPA CompTox	DTXSID6063351

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MN9EK69XA2

EPA CompTox

DTXSID6063351


InChI Key	YIDSTEJLDQMWBR-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCN=C=O
InChI	InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3

InChI Key

YIDSTEJLDQMWBR-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCN=C=O

InChI

InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3

Property Name	Value
Molecular Formula	C13H25N1O1
Molecular Weight	211.19
AlogP	4.24
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	29.43
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H25N1O1

Molecular Weight

211.19

AlogP

4.24

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

29.43

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	4202-38-4
NORMAN SUSDAT
FDA SRS	MN9EK69XA2
PubChem	77873
ChemSpider	8436.0

Resources

Reference

CAS NUMBER

4202-38-4

NORMAN SUSDAT

FDA SRS

MN9EK69XA2

PubChem

77873

ChemSpider

8436.0

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

DODECANE, 1-ISOCYANATO-

Structure

Physicochemical Descriptors

Cross References