EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FG24B4E598
EPA CompTox	DTXSID30183835

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FG24B4E598

EPA CompTox

DTXSID30183835


InChI Key	SGGDXVVDVKMMSO-UHFFFAOYSA-N
Smiles	CCCCOC(=O)N(CCl)CCl
InChI	InChI=1S/C7H13Cl2NO2/c1-2-3-4-12-7(11)10(5-8)6-9/h2-6H2,1H3

InChI Key

SGGDXVVDVKMMSO-UHFFFAOYSA-N

Smiles

CCCCOC(=O)N(CCl)CCl

InChI

InChI=1S/C7H13Cl2NO2/c1-2-3-4-12-7(11)10(5-8)6-9/h2-6H2,1H3

Property Name	Value
Molecular Formula	C7H13Cl2N1O2
Molecular Weight	213.03
AlogP	2.62
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	29.54
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H13Cl2N1O2

Molecular Weight

213.03

AlogP

2.62

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

29.54

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	29672-00-2
NORMAN SUSDAT
FDA SRS	FG24B4E598
PubChem	122448
ChemSpider	109174.0

Resources

Reference

CAS NUMBER

29672-00-2

NORMAN SUSDAT

FDA SRS

FG24B4E598

PubChem

122448

ChemSpider

109174.0

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

BUTYL BIS(CHLOROMETHYL)CARBAMATE

Structure

Physicochemical Descriptors

Cross References