EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90891626

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90891626


InChI Key	NMJXDYGJGLTLDI-UHFFFAOYSA-N
Smiles	CC(C)(C)C(CCC1=CC=C(Cl)C=C1)(CN1C=NC=N1)OP(O)(O)=O
InChI	InChI=1S/C16H23ClN3O4P/c1-15(2,3)16(24-25(21,22)23,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12H,8-10H2,1-3H3,(H2,21,22,23)

InChI Key

NMJXDYGJGLTLDI-UHFFFAOYSA-N

Smiles

CC(C)(C)C(CCC1=CC=C(Cl)C=C1)(CN1C=NC=N1)OP(O)(O)=O

InChI

InChI=1S/C16H23ClN3O4P/c1-15(2,3)16(24-25(21,22)23,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12H,8-10H2,1-3H3,(H2,21,22,23)

Property Name	Value
Molecular Formula	C16H23Cl1N3O4P1
Molecular Weight	387.11
AlogP	3.46
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	97.47
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C16H23Cl1N3O4P1

Molecular Weight

387.11

AlogP

3.46

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

97.47

Heavy Atoms

25.0

Resources	Reference
NORMAN SUSDAT

Resources

Reference

NORMAN SUSDAT

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-(4-CHLOROPHENYL)-4,4-DIMETHYL-3-[(1H-1,2,4-TRIAZOL-1-YL)METHYL]PENTAN-3-YL DIHYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References