EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DCA2EAP83P
EPA CompTox	DTXSID40184055

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DCA2EAP83P

EPA CompTox

DTXSID40184055


InChI Key	QAPGHLJQIVDTPT-UHFFFAOYSA-N
Smiles	Clc1cccc(c1)P(c1cc(Cl)ccc1)c1cc(Cl)ccc1
InChI	InChI=1S/C18H12Cl3P/c19-13-4-1-7-16(10-13)22(17-8-2-5-14(20)11-17)18-9-3-6-15(21)12-18/h1-12H

InChI Key

QAPGHLJQIVDTPT-UHFFFAOYSA-N

Smiles

Clc1cccc(c1)P(c1cc(Cl)ccc1)c1cc(Cl)ccc1

InChI

InChI=1S/C18H12Cl3P/c19-13-4-1-7-16(10-13)22(17-8-2-5-14(20)11-17)18-9-3-6-15(21)12-18/h1-12H

Property Name	Value
Molecular Formula	C18H12Cl3P1
Molecular Weight	363.97
AlogP	5.41
Number of Rotational Bond	3.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H12Cl3P1

Molecular Weight

363.97

AlogP

5.41

Number of Rotational Bond

3.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	29949-85-7
NORMAN SUSDAT
FDA SRS	DCA2EAP83P
PubChem	121600
ChemSpider	107014.0

Resources

Reference

CAS NUMBER

29949-85-7

NORMAN SUSDAT

FDA SRS

DCA2EAP83P

PubChem

121600

ChemSpider

107014.0

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

TRIS(3-CHLOROPHENYL)PHOSPHINE

Structure

Physicochemical Descriptors

Cross References