EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EA8RW5B8Z6
EPA CompTox	DTXSID00233851

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EA8RW5B8Z6

EPA CompTox

DTXSID00233851


InChI Key	HFSRYMCNSIJDJB-UHFFFAOYSA-N
Smiles	CC1(C)N=c2cc3n(c4ccc(Cl)cc4)c4c(cccc4)nc3cc2N1c1ccc(Cl)cc1
InChI	InChI=1S/C27H20Cl2N4/c1-27(2)31-23-16-25-22(15-26(23)33(27)20-13-9-18(29)10-14-20)30-21-5-3-4-6-24(21)32(25)19-11-7-17(28)8-12-19/h3-16H,1-2H3

InChI Key

HFSRYMCNSIJDJB-UHFFFAOYSA-N

Smiles

CC1(C)N=c2cc3n(c4ccc(Cl)cc4)c4c(cccc4)nc3cc2N1c1ccc(Cl)cc1

InChI

InChI=1S/C27H20Cl2N4/c1-27(2)31-23-16-25-22(15-26(23)33(27)20-13-9-18(29)10-14-20)30-21-5-3-4-6-24(21)32(25)19-11-7-17(28)8-12-19/h3-16H,1-2H3

Property Name	Value
Molecular Formula	C27H20Cl2N4
Molecular Weight	470.11
AlogP	7.24
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	31.2
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H20Cl2N4

Molecular Weight

470.11

AlogP

7.24

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

31.2

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	84803-71-4
NORMAN SUSDAT
FDA SRS	EA8RW5B8Z6
PubChem	354039
ChemSpider	314282.0

Resources

Reference

CAS NUMBER

84803-71-4

NORMAN SUSDAT

FDA SRS

EA8RW5B8Z6

PubChem

354039

ChemSpider

314282.0

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...

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Last update: Monday, 3 November 2025

1,5-BIS(4-CHLOROPHENYL)-2,5-DIHYDRO-2,2-DIMETHYL-1H-IMIDAZO(4,5-B)PHENAZINE

Structure

Physicochemical Descriptors

Cross References