EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	12Y597MO62
EPA CompTox	DTXSID30210332

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

12Y597MO62

EPA CompTox

DTXSID30210332


InChI Key	GMJFVGRUYJHMCO-UHFFFAOYSA-N
Smiles	NC(=N)c1ccc(OCCCOc2ccc(cc2Br)C(N)=N)c(Br)c1.OCC[S](O)(=O)=O
InChI	InChI=1S/C17H18Br2N4O2.C2H6O4S/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19;3-1-2-7(4,5)6/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23);3H,1-2H2,(H,4,5,6)

InChI Key

GMJFVGRUYJHMCO-UHFFFAOYSA-N

Smiles

NC(=N)c1ccc(OCCCOc2ccc(cc2Br)C(N)=N)c(Br)c1.OCC[S](O)(=O)=O

InChI

InChI=1S/C17H18Br2N4O2.C2H6O4S/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19;3-1-2-7(4,5)6/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23);3H,1-2H2,(H,4,5,6)

Property Name	Value
Molecular Formula	C17H18Br2N4O2
Molecular Weight	593.98
AlogP	2.49
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	192.8
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C17H18Br2N4O2

Molecular Weight

593.98

AlogP

2.49

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

192.8

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	614-87-9
NORMAN SUSDAT
FDA SRS	12Y597MO62
PubChem	11974
ChemSpider	11479.0

Resources

Reference

CAS NUMBER

614-87-9

NORMAN SUSDAT

FDA SRS

12Y597MO62

PubChem

11974

ChemSpider

11479.0

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

DIBROMOPROPAMIDINE DIISETHIONATE

Structure

Physicochemical Descriptors

Cross References