EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID90603908

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID90603908


InChI Key	LJRRLTAGSAPCDC-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(Cl)=O
InChI	InChI=1S/C33H66ClNO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33(34)36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3

InChI Key

LJRRLTAGSAPCDC-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(Cl)=O

InChI

InChI=1S/C33H66ClNO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33(34)36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3

Property Name	Value
Molecular Formula	C33H66ClNO
Molecular Weight	527.48
AlogP	12.61
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	30.0
Polar Surface Area	20.31
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C33H66ClNO

Molecular Weight

527.48

AlogP

12.61

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

30.0

Polar Surface Area

20.31

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	84304-24-5
NORMAN SUSDAT
PubChem	20231454

Resources

Reference

CAS NUMBER

84304-24-5

NORMAN SUSDAT

PubChem

20231454

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

DIHEXADECYLCARBAMYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References