EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VR5E4V8TRW
EPA CompTox	DTXSID0062680

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VR5E4V8TRW

EPA CompTox

DTXSID0062680


InChI Key	VJIRSSFEIRFISD-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCN=C=S
InChI	InChI=1S/C19H37NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3

InChI Key

VJIRSSFEIRFISD-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCN=C=S

InChI

InChI=1S/C19H37NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3

Property Name	Value
Molecular Formula	C19H37N1S1
Molecular Weight	311.26
AlogP	7.35
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	12.36
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H37N1S1

Molecular Weight

311.26

AlogP

7.35

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

12.36

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2877-26-1
NORMAN SUSDAT
FDA SRS	VR5E4V8TRW
PubChem	76140
ChemSpider	68624.0

Resources

Reference

CAS NUMBER

2877-26-1

NORMAN SUSDAT

FDA SRS

VR5E4V8TRW

PubChem

76140

ChemSpider

68624.0

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

OCTADECANE, 1-ISOTHIOCYANATO-

Structure

Physicochemical Descriptors

Cross References