MECHLORETHAMINE

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Search structure


Synonyms	Chlorethazine Chlormethine Mechlorethamine Mustargen NSC-10107 NSC-128663 NSC-757087 Nitrogen mustard (hn 2)
Status
Molecule Category	Free-form
UNII	50D9XSG0VR
EPA CompTox	DTXSID2020975

Structure


InChI Key	HAWPXGHAZFHHAD-UHFFFAOYSA-N
Smiles	CN(CCCl)CCCl
InChI	InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C5H11Cl2N
Molecular Weight	156.06
AlogP	1.4
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	3.24
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	8.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	72.79-94.69

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cricetulus griseus	-	29	-	-	72.79-94.69
Mus musculus	-	150	-	-	-

Cross References

Resources	Reference
ChEBI	28925
ChEMBL	CHEMBL427
DrugBank	DB00888
DrugCentral	1647
FDA SRS	50D9XSG0VR
Human Metabolome Database	HMDB0015025
Guide to Pharmacology	7218
KEGG	C07115
PharmGKB	PA450336
PubChem	4033
SureChEMBL	SCHEMBL3861
ZINC	ZINC000002539484

CONTENTS

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