EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90231301

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90231301


InChI Key	UIWCLPRSQHCCHA-UHFFFAOYSA-N
Smiles	CN(C)C(=O)Oc1cc(cc(OC(=O)N(C)C)c1)C(=O)CBr
InChI	InChI=1S/C14H17BrN2O5/c1-16(2)13(19)21-10-5-9(12(18)8-15)6-11(7-10)22-14(20)17(3)4/h5-7H,8H2,1-4H3

InChI Key

UIWCLPRSQHCCHA-UHFFFAOYSA-N

Smiles

CN(C)C(=O)Oc1cc(cc(OC(=O)N(C)C)c1)C(=O)CBr

InChI

InChI=1S/C14H17BrN2O5/c1-16(2)13(19)21-10-5-9(12(18)8-15)6-11(7-10)22-14(20)17(3)4/h5-7H,8H2,1-4H3

Property Name	Value
Molecular Formula	C14H17Br1N2O5
Molecular Weight	372.03
AlogP	2.39
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	76.15
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H17Br1N2O5

Molecular Weight

372.03

AlogP

2.39

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

76.15

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	81732-49-2
NORMAN SUSDAT
PubChem	9864298
ChemSpider	8039991.0

Resources

Reference

CAS NUMBER

81732-49-2

NORMAN SUSDAT

PubChem

9864298

ChemSpider

8039991.0

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

5-(BROMOACETYL)-1,3-PHENYLENE BIS(DIMETHYLCARBAMATE)

Structure

Physicochemical Descriptors

Cross References