EcoDrugPlus


Synonyms	Pr 104 Pr-104
Status
Molecule Category	Free-form
UNII	V16D2ZT7DT
EPA CompTox	DTXSID001005607

Synonyms

Pr 104

Pr-104

Status

Molecule Category

Free-form

UNII

V16D2ZT7DT

EPA CompTox

DTXSID001005607


InChI Key	GZSOKPMDWVRVMG-UHFFFAOYSA-N
Smiles	CS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCOP(=O)(O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI	InChI=1S/C14H20BrN4O12PS/c1-33(28,29)31-7-5-17(4-2-15)13-11(14(20)16-3-6-30-32(25,26)27)8-10(18(21)22)9-12(13)19(23)24/h8-9H,2-7H2,1H3,(H,16,20)(H2,25,26,27)

InChI Key

GZSOKPMDWVRVMG-UHFFFAOYSA-N

Smiles

CS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCOP(=O)(O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI

InChI=1S/C14H20BrN4O12PS/c1-33(28,29)31-7-5-17(4-2-15)13-11(14(20)16-3-6-30-32(25,26)27)8-10(18(21)22)9-12(13)19(23)24/h8-9H,2-7H2,1H3,(H,16,20)(H2,25,26,27)

Property Name	Value
Molecular Formula	C14H20BrN4O12PS
Molecular Weight	579.28
AlogP	0.52
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	14.0
Polar Surface Area	228.75
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C14H20BrN4O12PS

Molecular Weight

579.28

AlogP

0.52

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

14.0

Polar Surface Area

228.75

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	851627-62-8
ChEMBL	CHEMBL4297321
DrugBank	DB05968
FDA SRS	V16D2ZT7DT
PubChem	11455973
SureChEMBL	SCHEMBL367963
ZINC	ZINC000043131754

Resources

Reference

CAS NUMBER

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

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, 27^th July 2026

PR-104

Structure

Physicochemical Descriptors

Cross References