EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WJ355W8F3E
EPA CompTox	DTXSID30191677

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WJ355W8F3E

EPA CompTox

DTXSID30191677


InChI Key	XVBALZHPIPCRKD-UHFFFAOYSA-N
Smiles	Brc1ccc2ccc3c(Br)cc(Br)c4ccc1c2c34
InChI	InChI=1S/C16H7Br3/c17-12-6-2-8-1-3-10-13(18)7-14(19)11-5-4-9(12)15(8)16(10)11/h1-7H

InChI Key

XVBALZHPIPCRKD-UHFFFAOYSA-N

Smiles

Brc1ccc2ccc3c(Br)cc(Br)c4ccc1c2c34

InChI

InChI=1S/C16H7Br3/c17-12-6-2-8-1-3-10-13(18)7-14(19)11-5-4-9(12)15(8)16(10)11/h1-7H

Property Name	Value
Molecular Formula	C16H7Br3
Molecular Weight	435.81
AlogP	6.87
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H7Br3

Molecular Weight

435.81

AlogP

6.87

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	38303-36-5
NORMAN SUSDAT
FDA SRS	WJ355W8F3E
PubChem	3015969
ChemSpider	2284002.0

Resources

Reference

CAS NUMBER

38303-36-5

NORMAN SUSDAT

FDA SRS

WJ355W8F3E

PubChem

3015969

ChemSpider

2284002.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,3,6-TRIBROMOPYRENE

Structure

Physicochemical Descriptors

Cross References