EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	33482245B6
EPA CompTox	DTXSID60949880

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

33482245B6

EPA CompTox

DTXSID60949880


InChI Key	SUKULMJPMHYWKC-GMMLHHOXSA-L
Smiles	[Br-].[Br-].O=C(OC1CC2CCC3C(CCC4(C)C(O)C(CC34)[N+]5(C)CCCCC5)C2(C)CC1[N+]6(C)CCCCC6)C
InChI	InChI=1/C33H58N2O3.2BrH/c1-23(36)38-30-20-24-12-13-25-26(33(24,3)22-29(30)35(5)18-10-7-11-19-35)14-15-32(2)27(25)21-28(31(32)37)34(4)16-8-6-9-17-34;;/h24-31,37H,6-22H2,1-5H3;2*1H/q+2;;/p-2

InChI Key

SUKULMJPMHYWKC-GMMLHHOXSA-L

Smiles

[Br-].[Br-].O=C(OC1CC2CCC3C(CCC4(C)C(O)C(CC34)[N+]5(C)CCCCC5)C2(C)CC1[N+]6(C)CCCCC6)C

InChI

InChI=1/C33H58N2O3.2BrH/c1-23(36)38-30-20-24-12-13-25-26(33(24,3)22-29(30)35(5)18-10-7-11-19-35)14-15-32(2)27(25)21-28(31(32)37)34(4)16-8-6-9-17-34;;/h24-31,37H,6-22H2,1-5H3;2*1H/q+2;;/p-2

Property Name	Value
Molecular Formula	C33H58N2O3
Molecular Weight	688.28
AlogP	-0.45
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C33H58N2O3

Molecular Weight

688.28

AlogP

-0.45

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	27115-86-2
NORMAN SUSDAT
FDA SRS	33482245B6
PubChem	14029396

Resources

Reference

CAS NUMBER

27115-86-2

NORMAN SUSDAT

FDA SRS

33482245B6

PubChem

14029396

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

DACURONIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References